PubChemLite - Cefovecin (C17H19N5O6S2)

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)[C@@H]4CCCO4)C(=O)O

InChI

InChI=1S/C17H19N5O6S2/c1-27-21-10(8-6-30-17(18)19-8)13(23)20-11-14(24)22-12(16(25)26)7(5-29-15(11)22)9-3-2-4-28-9/h6,9,11,15H,2-5H2,1H3,(H2,18,19)(H,20,23)(H,25,26)/b21-10-/t9-,11+,15+/m0/s1

InChIKey

ZJGQFXVQDVCVOK-QFKLAVHZSA-N

Compound name

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2S)-oxolan-2-yl]-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]+	454.08495	196.1
[M+Na]+	476.06689	194.9
[M-H]-	452.07039	201.9
[M+NH4]+	471.11149	197.1
[M+K]+	492.04083	197.4
[M+H-H2O]+	436.07493	182.4
[M+HCOO]-	498.07587	201.2
[M+CH3COO]-	512.09152	235.5
[M+Na-2H]-	474.05234	191.1
[M]+	453.07712	205.1
[M]-	453.07822	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.08495

196.1

[M+Na]+

476.06689

194.9

[M-H]-

452.07039

201.9

[M+NH4]+

471.11149

197.1

[M+K]+

492.04083

197.4

[M+H-H2O]+

436.07493

182.4

[M+HCOO]-

498.07587

201.2

[M+CH3COO]-

512.09152

235.5

[M+Na-2H]-

474.05234

191.1

[M]+

453.07712

205.1

[M]-

453.07822

205.1

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

Cefovecin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe