Ampicillin Trimer Sodium Salt

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Analyte Name

Ampicillin Trimer Trisodium Salt

CAS Number

94659-48-0

Molecular Formula

C48H54N9Na3O12S3

Molecular Weight

1114.16

Accurate Mass

1113.2747

SMILES

O=C(NC(C(N[C@H](C1=CC=CC=C1)C(N[C@@]([H])([C@@]2([H])N[C@@H](C(O[Na])=O)C(C)(C)S2)C(N[C@H](C3=CC=CC=C3)C(N[C@]4([H])C(N5[C@]4([H])SC(C)(C)[C@@H]5C(O[Na])=O)=O)=O)=O)=O)=O)[C@]6([H])N[C@@H](C(O[Na])=O)C(C)(C)S6)[C@H](N)C7=CC=CC=C7

InChI

InChI=1S/C48H57N9O12S3.3Na/c1-46(2)31(43(64)65)55-39(70-46)28(52-34(58)25(49)22-16-10-7-11-17-22)37(61)50-26(23-18-12-8-13-19-23)35(59)53-29(40-56-32(44(66)67)47(3,4)71-40)38(62)51-27(24-20-14-9-15-21-24)36(60)54-30-41(63)57-33(45(68)69)48(5,6)72-42(30)57;;;/h7-21,25-33,39-40,42,55-56H,49H2,1-6H3,(H,50,61)(H,51,62)(H,52,58)(H,53,59)(H,54,60)(H,64,65)(H,66,67)(H,68,69);;;/q;3*+1/p-3/t25-,26-,27-,28?,29-,30-,31+,32+,33+,39-,40+,42-;;;/m1.../s1

IUPAC

trisodium;(2S,5R,6R)-6-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-amino-2-phenylacetyl]amino]-2-[(2R,4S)-4-carboxylato-5,5-dimethyl-1,3-thiazolidin-2-yl]acetyl]amino]-2-phenylacetyl]amino]-2-[(2S,4S)-4-carboxylato-5,5-dimethyl-1,3-thiazolidin-2-yl]acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Alternate CAS Number

Free acid: 114977-84-3

Storage Temperature

-86°C

Shipping Temperature

Dry ice

Country of Origin

CANADA

Product Type

Impurity

Product Format

Neat

Impurity Type

Intermediate

API Family

Ampicillin; Ampicillin Sodium