Analyte Name

Cefotetan-13C3

Molecular Formula

13C3 C14 H17 N7 O8 S4

Molecular Weight

578.597

Accurate Mass

578.012

SMILES

CO[C@]1(NC(=O)C2SC(=[13C]([13C](=O)N)[13C](=O)O)S2)[C@H]3SCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C

InChI

InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/t13?,15-,17+/m1/s1/i6+1,8+1,10+1

IUPAC

(6R,7S)-7-[[4-(2-amino-1-hydroxycarbonyl-2-oxo(1,2-13C2)ethylidene)-1,3-dithietane-2-carbonyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Unlabelled CAS Number

69712-56-7

SIL Type

Carbon

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat