Cefoxitin impurity 35 (C16H17N3O8S2)

Structural Information

Molecular Formula

SMILES

CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3=O

InChI

InChI=1S/C16H17N3O8S2/c1-26-16(18-10(20)5-9-3-2-4-29(9)25)13(23)19-11(12(21)22)8(6-27-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+,29?/m1/s1

InChIKey

GSPAIBCKGOOCCW-ILUNRSFJSA-N

Compound name

(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(1-oxothiophen-2-yl)acetyl]amino]-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]+	444.052996	193.3
[M+Na]+	466.034938	193.1
[M-H]-	442.038444	194.8
[M+NH4]+	461.079543	196.6
[M+K]+	482.008878	194.3
[M+H-H2O]+	426.042980	180.5
[M+HCOO]-	488.043921	198.4
[M+CH3COO]-	502.059571	229.0
[M+Na-2H]-	464.020386	191.0
[M]+	443.04517142	206.0
[M]-	443.04626858	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.052996

193.3

[M+Na]+

466.034938

193.1

[M-H]-

442.038444

194.8

[M+NH4]+

461.079543

196.6

[M+K]+

482.008878

194.3

[M+H-H2O]+

426.042980

180.5

[M+HCOO]-

488.043921

198.4

[M+CH3COO]-

502.059571

229.0

[M+Na-2H]-

464.020386

191.0

[M]+

443.04517142

206.0

[M]-

443.04626858

206.0

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

Cefoxitin impurity 35

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe