Schembl11364662 (C17H17N3O7S2)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CS(=O)C3=CC=NC=C3)SC1)C(=O)O

InChI

InChI=1S/C17H17N3O7S2/c1-9(21)27-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-29(26)11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-,29?/m1/s1

InChIKey

PTQZVHJXMFPVIL-CCCCKEMESA-N

Compound name

(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfinylacetyl)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]+	440.058056	191.8
[M+Na]+	462.039998	191.4
[M-H]-	438.043504	192.1
[M+NH4]+	457.084603	190.8
[M+K]+	478.013938	191.8
[M+H-H2O]+	422.048040	176.1
[M+HCOO]-	484.048981	193.7
[M+CH3COO]-	498.064631	227.7
[M+Na-2H]-	460.025446	188.8
[M]+	439.05023142	203.2
[M]-	439.05132858	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.058056

191.8

[M+Na]+

462.039998

191.4

[M-H]-

438.043504

192.1

[M+NH4]+

457.084603

190.8

[M+K]+

478.013938

191.8

[M+H-H2O]+

422.048040

176.1

[M+HCOO]-

484.048981

193.7

[M+CH3COO]-

498.064631

227.7

[M+Na-2H]-

460.025446

188.8

[M]+

439.05023142

203.2

[M]-

439.05132858

203.2

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

Schembl11364662

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe