PubChemLite - Cefatrizine (C18H18N6O5S2)

Structural Information

Molecular Formula

SMILES

C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)CSC4=NNN=C4

InChI

InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12-,13-,17-/m1/s1

InChIKey

UOCJDOLVGGIYIQ-PBFPGSCMSA-N

Compound name

(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2H-triazol-4-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]+	463.08528	198.6
[M+Na]+	485.06722	199.0
[M-H]-	461.07072	197.8
[M+NH4]+	480.11182	194.8
[M+K]+	501.04116	196.7
[M+H-H2O]+	445.07526	183.5
[M+HCOO]-	507.07620	198.3
[M+CH3COO]-	521.09185	230.9
[M+Na-2H]-	483.05267	194.5
[M]+	462.07745	205.0
[M]-	462.07855	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.08528

198.6

[M+Na]+

485.06722

199.0

[M-H]-

461.07072

197.8

[M+NH4]+

480.11182

194.8

[M+K]+

501.04116

196.7

[M+H-H2O]+

445.07526

183.5

[M+HCOO]-

507.07620

198.3

[M+CH3COO]-

521.09185

230.9

[M+Na-2H]-

483.05267

194.5

[M]+

462.07745

205.0

[M]-

462.07855

205.0

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

Cefatrizine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe