(6r,7s)-3-(carbamoyloxymethyl)-4-hydroxy-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-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(C(S2)O)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3

InChI

InChI=1S/C16H17N3O8S2/c1-26-16(18-9(20)5-7-3-2-4-28-7)13(24)19-10(11(21)22)8(6-27-15(17)25)12(23)29-14(16)19/h2-4,12,14,23H,5-6H2,1H3,(H2,17,25)(H,18,20)(H,21,22)/t12?,14-,16+/m1/s1

InChIKey

RWXNDDODPSFRSC-TUJLOAKASA-N

Compound name

(6R,7S)-3-(carbamoyloxymethyl)-4-hydroxy-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)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	192.3
[M-H]-	442.038444	193.4
[M+NH4]+	461.079543	195.9
[M+K]+	482.008878	193.5
[M+H-H2O]+	426.042980	180.6
[M+HCOO]-	488.043921	196.8
[M+CH3COO]-	502.059571	227.7
[M+Na-2H]-	464.020386	190.8
[M]+	443.04517142	205.0
[M]-	443.04626858	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.052996

193.3

[M+Na]+

466.034938

192.3

[M-H]-

442.038444

193.4

[M+NH4]+

461.079543

195.9

[M+K]+

482.008878

193.5

[M+H-H2O]+

426.042980

180.6

[M+HCOO]-

488.043921

196.8

[M+CH3COO]-

502.059571

227.7

[M+Na-2H]-

464.020386

190.8

[M]+

443.04517142

205.0

[M]-

443.04626858

205.0

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)-4-hydroxy-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-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