Cefetrizole (C16H15N5O4S3)

Structural Information

Molecular Formula

SMILES

C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)O)CSC4=NC=NN4

InChI

InChI=1S/C16H15N5O4S3/c22-10(4-9-2-1-3-26-9)19-11-13(23)21-12(15(24)25)8(5-27-14(11)21)6-28-16-17-7-18-20-16/h1-3,7,11,14H,4-6H2,(H,19,22)(H,24,25)(H,17,18,20)/t11-,14-/m1/s1

InChIKey

UQWYUAURRDNBKR-BXUZGUMPSA-N

Compound name

(6R,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-3-(1H-1,2,4-triazol-5-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]+	438.035906	185.4
[M+Na]+	460.017848	189.4
[M-H]-	436.021354	186.8
[M+NH4]+	455.062453	186.6
[M+K]+	475.991788	186.0
[M+H-H2O]+	420.025890	173.1
[M+HCOO]-	482.026831	185.4
[M+CH3COO]-	496.042481	190.8
[M+Na-2H]-	458.003296	181.7
[M]+	437.02808142	195.2
[M]-	437.02917858	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.035906

185.4

[M+Na]+

460.017848

189.4

[M-H]-

436.021354

186.8

[M+NH4]+

455.062453

186.6

[M+K]+

475.991788

186.0

[M+H-H2O]+

420.025890

173.1

[M+HCOO]-

482.026831

185.4

[M+CH3COO]-

496.042481

190.8

[M+Na-2H]-

458.003296

181.7

[M]+

437.02808142

195.2

[M]-

437.02917858

195.2

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

Cefetrizole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe