Analyte Name

Benzylpenicilloic Acid Benzathide N-Dimer

Molecular Formula

C48 H56 N6 O8 S2

Molecular Weight

909.124

Accurate Mass

908.36

SMILES

CC1(C)S[C@@H](N[C@@H]1C(=O)O)[C@H](NC(=O)Cc2ccccc2)C(=O)N(CCN(Cc3ccccc3)C(=O)[C@@H](NC(=O)Cc4ccccc4)C5NC(C(=O)O)C(C)(C)S5)Cc6ccccc6

InChI

InChI=1S/C48H56N6O8S2/c1-47(2)39(45(59)60)51-41(63-47)37(49-35(55)27-31-17-9-5-10-18-31)43(57)53(29-33-21-13-7-14-22-33)25-26-54(30-34-23-15-8-16-24-34)44(58)38(42-52-40(46(61)62)48(3,4)64-42)50-36(56)28-32-19-11-6-12-20-32/h5-24,37-42,51-52H,25-30H2,1-4H3,(H,49,55)(H,50,56)(H,59,60)(H,61,62)/t37-,38-,39+,40?,41+,42?/m0/s1

IUPAC

2-[(1R)-2-[benzyl-[2-[benzyl-[(2R)-2-[(2R,4R)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(2-phenylacetyl)amino]acetyl]amino]ethyl]amino]-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity

Product Format

Neat

Impurity Type

Degradation product

API Family

Penicillin