PubChemLite - Cefmetazole (C15H17N7O5S3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1

InChIKey

SNBUBQHDYVFSQF-HIFRSBDPSA-N

Compound name

(6R,7S)-7-[[2-(cyanomethylsulfanyl)acetyl]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]+	472.05260	190.1
[M+Na]+	494.03454	193.1
[M-H]-	470.03804	186.9
[M+NH4]+	489.07914	188.8
[M+K]+	510.00848	194.1
[M+H-H2O]+	454.04258	171.7
[M+HCOO]-	516.04352	184.5
[M+CH3COO]-	530.05917	237.7
[M+Na-2H]-	492.01999	188.5
[M]+	471.04477	196.4
[M]-	471.04587	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.05260

190.1

[M+Na]+

494.03454

193.1

[M-H]-

470.03804

186.9

[M+NH4]+

489.07914

188.8

[M+K]+

510.00848

194.1

[M+H-H2O]+

454.04258

171.7

[M+HCOO]-

516.04352

184.5

[M+CH3COO]-

530.05917

237.7

[M+Na-2H]-

492.01999

188.5

[M]+

471.04477

196.4

[M]-

471.04587

196.4

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

Cefmetazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe