PubChemLite - Desacetylcefotaxime (C14H15N5O6S2)

Structural Information

Molecular Formula

SMILES

CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CO)C(=O)O

InChI

InChI=1S/C14H15N5O6S2/c1-25-18-7(6-4-27-14(15)16-6)10(21)17-8-11(22)19-9(13(23)24)5(2-20)3-26-12(8)19/h4,8,12,20H,2-3H2,1H3,(H2,15,16)(H,17,21)(H,23,24)/b18-7-/t8-,12-/m1/s1

InChIKey

FHYWAOQGXIZAAF-GHXIOONMSA-N

Compound name

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-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]+	414.05368	188.0
[M+Na]+	436.03562	187.7
[M-H]-	412.03912	188.7
[M+NH4]+	431.08022	189.4
[M+K]+	452.00956	188.2
[M+H-H2O]+	396.04366	172.9
[M+HCOO]-	458.04460	193.1
[M+CH3COO]-	472.06025	227.9
[M+Na-2H]-	434.02107	184.5
[M]+	413.04585	197.2
[M]-	413.04695	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.05368

188.0

[M+Na]+

436.03562

187.7

[M-H]-

412.03912

188.7

[M+NH4]+

431.08022

189.4

[M+K]+

452.00956

188.2

[M+H-H2O]+

396.04366

172.9

[M+HCOO]-

458.04460

193.1

[M+CH3COO]-

472.06025

227.9

[M+Na-2H]-

434.02107

184.5

[M]+

413.04585

197.2

[M]-

413.04695

197.2

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

Desacetylcefotaxime

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe