(6r,7s)-3-(carbamoyloxymethyl)-7-methoxy-1-oxido-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (C16H17N3O8S2)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

VTDFJXSFISJHRR-ZMWCROOCSA-N

Compound name

(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-1-oxido-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azoniabicyclo[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	189.1
[M+Na]+	466.034938	187.2
[M-H]-	442.038444	188.8
[M+NH4]+	461.079543	193.0
[M+K]+	482.008878	183.1
[M+H-H2O]+	426.042980	181.5
[M+HCOO]-	488.043921	192.8
[M+CH3COO]-	502.059571	216.1
[M+Na-2H]-	464.020386	191.7
[M]+	443.04517142	197.0
[M]-	443.04626858	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.052996

189.1

[M+Na]+

466.034938

187.2

[M-H]-

442.038444

188.8

[M+NH4]+

461.079543

193.0

[M+K]+

482.008878

183.1

[M+H-H2O]+

426.042980

181.5

[M+HCOO]-

488.043921

192.8

[M+CH3COO]-

502.059571

216.1

[M+Na-2H]-

464.020386

191.7

[M]+

443.04517142

197.0

[M]-

443.04626858

197.0

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-methoxy-1-oxido-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe