Analyte Name

Ghrelin (human) Trifluoroacetic Acid Salt

CAS Number

2098346-26-8

Molecular Formula

C149H249N47O42 . x(C2HF3O2)

Molecular Weight

3484.9

Accurate Mass

3482.8722

SMILES

O=C([C@H](CCC1)N1C([C@H](CCCCN)NC([C@H](CCCCN)NC([C@H](CO)NC([C@H](CCC(O)=O)NC([C@H](CCCCN)NC([C@H](CCCNC(N)=N)NC([C@H](CCC(N)=O)NC([C@H](CCC(N)=O)NC([C@H](C(C)C)NC([C@H](CCCNC(N)=N)NC([C@H](CCC(N)=O)NC([C@@H](NC([C@H](CCC(O)=O)NC([C@H](CCC2)N2C([C@H](CO)NC([C@H](CC(C)C)NC([C@@H](NC([C@H](COC(CCCCCCC)=O)NC([C@H](CO)NC(CN)=O)=O)=O)CC3=CC=CC=C3)=O)=O)=O)=O)=O)CC4=CN=CN4)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)N(CCC5)[C@@H]5C(N[C@@H](C)C(N[C@@H](CCCCN)C(N[C@@H](CC(C)C)C(N[C@@H](CCC(N)=O)C(N(CCC6)[C@@H]6C(N[C@H](C(O)=O)CCCNC(N)=N)=O)=O)=O)=O)=O)=O.OC(C(F)(F)F)=O

InChI

InChI=1S/C149H249N47O42.C2HF3O2/c1-9-10-11-12-16-45-118(209)238-78-106(191-135(225)103(75-197)171-115(204)73-154)137(227)187-101(71-84-32-14-13-15-33-84)133(223)186-100(70-81(4)5)132(222)190-105(77-199)144(234)194-66-29-42-108(194)139(229)180-95(51-57-117(207)208)128(218)188-102(72-85-74-165-79-169-85)134(224)179-92(47-53-112(156)201)126(216)175-90(39-26-63-167-148(161)162)130(220)192-119(82(6)7)141(231)181-93(48-54-113(157)202)127(217)177-91(46-52-111(155)200)125(215)174-89(38-25-62-166-147(159)160)122(212)173-87(35-18-22-59-151)121(211)178-94(50-56-116(205)206)129(219)189-104(76-198)136(226)176-88(36-19-23-60-152)123(213)182-96(37-20-24-61-153)142(232)196-68-31-44-110(196)145(235)195-67-30-41-107(195)138(228)170-83(8)120(210)172-86(34-17-21-58-150)124(214)185-99(69-80(2)3)131(221)183-97(49-55-114(158)203)143(233)193-65-28-43-109(193)140(230)184-98(146(236)237)40-27-64-168-149(163)164;3-2(4,5)1(6)7/h13-15,32-33,74,79-83,86-110,119,197-199H,9-12,16-31,34-73,75-78,150-154H2,1-8H3,(H2,155,200)(H2,156,201)(H2,157,202)(H2,158,203)(H,165,169)(H,170,228)(H,171,204)(H,172,210)(H,173,212)(H,174,215)(H,175,216)(H,176,226)(H,177,217)(H,178,211)(H,179,224)(H,180,229)(H,181,231)(H,182,213)(H,183,221)(H,184,230)(H,185,214)(H,186,223)(H,187,227)(H,188,218)(H,189,219)(H,190,222)(H,191,225)(H,192,220)(H,205,206)(H,207,208)(H,236,237)(H4,159,160,166)(H4,161,162,167)(H4,163,164,168);(H,6,7)/t83-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,119-;/m0./s1

IUPAC

(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-octanoyloxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

Alternate CAS Number

258279-04-8

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat