Fosaprepitant-13C,15N3 Dimeglumine

Analyte Name

Fosaprepitant-13C,15N3 Dimeglumine

Molecular Formula

C36¹³CH56F7N3¹⁵N3O16P

Molecular Weight

1008.82

Accurate Mass

1008.33

SMILES

FC(C=C1)=CC=C1[C@H](N(CC2=[15N][15N](P(O)(O)=O)[13C]([15NH]2)=O)CCO3)[C@H]3O[C@H](C)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC

InChI

InChI=1S/C23H22F7N4O6P.2C7H17NO5/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38);2*4-13H,2-3H2,1H3/t12?,19-,20+;2*4-,5+,6+,7+/m000/s1/i21+1,31+1,32+1,34+1;;

IUPAC

(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentaol hemi((3-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl-5-13C-1,2,4-15N3)phosphonate)

Unlabelled CAS Number

265121-04-8

SIL Type

Carbon, Nitrogen

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat