(6r,7s)-3-(carbamoyloxymethyl)-7-[(2-hydroxy-2-thiophen-2-ylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (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)C(C3=CC=CS3)O

InChI

InChI=1S/C16H17N3O8S2/c1-26-16(18-11(21)10(20)8-3-2-4-28-8)13(24)19-9(12(22)23)7(5-27-15(17)25)6-29-14(16)19/h2-4,10,14,20H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,22,23)/t10?,14-,16+/m1/s1

InChIKey

ZBWSXTBPBSCDFI-OWJAWUPLSA-N

Compound name

(6R,7S)-3-(carbamoyloxymethyl)-7-[(2-hydroxy-2-thiophen-2-ylacetyl)amino]-7-methoxy-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]+	444.052996	194.5
[M+Na]+	466.034938	192.4
[M-H]-	442.038444	194.3
[M+NH4]+	461.079543	196.7
[M+K]+	482.008878	194.3
[M+H-H2O]+	426.042980	181.7
[M+HCOO]-	488.043921	197.0
[M+CH3COO]-	502.059571	227.3
[M+Na-2H]-	464.020386	191.6
[M]+	443.04517142	205.3
[M]-	443.04626858	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.052996

194.5

[M+Na]+

466.034938

192.4

[M-H]-

442.038444

194.3

[M+NH4]+

461.079543

196.7

[M+K]+

482.008878

194.3

[M+H-H2O]+

426.042980

181.7

[M+HCOO]-

488.043921

197.0

[M+CH3COO]-

502.059571

227.3

[M+Na-2H]-

464.020386

191.6

[M]+

443.04517142

205.3

[M]-

443.04626858

205.3

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

(6r,7s)-3-(carbamoyloxymethyl)-7-[(2-hydroxy-2-thiophen-2-ylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe