PubChemLite - Cefotetan (C17H17N7O8S4)

Structural Information

Molecular Formula

SMILES

CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)SC2)C(=O)O

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

InChIKey

SRZNHPXWXCNNDU-RHBCBLIFSA-N

Compound name

(6R,7S)-7-[[4-(2-amino-1-carboxy-2-oxoethylidene)-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

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	576.00942	204.4
[M+Na]+	597.99136	194.2
[M-H]-	573.99486	197.0
[M+NH4]+	593.03596	189.8
[M+K]+	613.96530	196.0
[M+H-H2O]+	557.99940	184.9
[M+HCOO]-	620.00034	189.3
[M+CH3COO]-	634.01599	250.9
[M+Na-2H]-	595.97681	201.2
[M]+	575.00159	215.1
[M]-	575.00269	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.00942

204.4

[M+Na]+

597.99136

194.2

[M-H]-

573.99486

197.0

[M+NH4]+

593.03596

189.8

[M+K]+

613.96530

196.0

[M+H-H2O]+

557.99940

184.9

[M+HCOO]-

620.00034

189.3

[M+CH3COO]-

634.01599

250.9

[M+Na-2H]-

595.97681

201.2

[M]+

575.00159

215.1

[M]-

575.00269

215.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cefotetan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe