PubChemLite - Ceftezole (C13H12N8O4S3)

Structural Information

Molecular Formula

SMILES

C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4

InChI

InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11-/m1/s1

InChIKey

DZMVCVMFETWNIU-LDYMZIIASA-N

Compound name

(6R,7R)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-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]+	441.02165	180.7
[M+Na]+	463.00359	186.9
[M-H]-	439.00709	180.8
[M+NH4]+	458.04819	179.3
[M+K]+	478.97753	184.1
[M+H-H2O]+	423.01163	168.6
[M+HCOO]-	485.01257	180.1
[M+CH3COO]-	499.02822	186.3
[M+Na-2H]-	460.98904	177.7
[M]+	440.01382	192.0
[M]-	440.01492	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.02165

180.7

[M+Na]+

463.00359

186.9

[M-H]-

439.00709

180.8

[M+NH4]+

458.04819

179.3

[M+K]+

478.97753

184.1

[M+H-H2O]+

423.01163

168.6

[M+HCOO]-

485.01257

180.1

[M+CH3COO]-

499.02822

186.3

[M+Na-2H]-

460.98904

177.7

[M]+

440.01382

192.0

[M]-

440.01492

192.0

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

Ceftezole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe