PubChemLite - Brn 4167854 (C18H20N3O6S2)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSC3=CC=[N+](C=C3)C)SC1)C(=O)O

InChI

InChI=1S/C18H19N3O6S2/c1-10(22)27-7-11-8-29-17-14(16(24)21(17)15(11)18(25)26)19-13(23)9-28-12-3-5-20(2)6-4-12/h3-6,14,17H,7-9H2,1-2H3,(H-,19,23,25,26)/p+1/t14-,17-/m1/s1

InChIKey

MVCWQSBQUMRYDD-RHSMWYFYSA-O

Compound name

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(1-methylpyridin-1-ium-4-yl)sulfanylacetyl]amino]-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]+	439.08663	191.0
[M+Na]+	461.06857	190.9
[M-H]-	437.07207	191.7
[M+NH4]+	456.11317	190.3
[M+K]+	477.04251	185.0
[M+H-H2O]+	421.07661	177.6
[M+HCOO]-	483.07755	192.9
[M+CH3COO]-	497.09320	221.6
[M+Na-2H]-	459.05402	190.2
[M]+	438.07880	200.9
[M]-	438.07990	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.08663

191.0

[M+Na]+

461.06857

190.9

[M-H]-

437.07207

191.7

[M+NH4]+

456.11317

190.3

[M+K]+

477.04251

185.0

[M+H-H2O]+

421.07661

177.6

[M+HCOO]-

483.07755

192.9

[M+CH3COO]-

497.09320

221.6

[M+Na-2H]-

459.05402

190.2

[M]+

438.07880

200.9

[M]-

438.07990

200.9

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

Brn 4167854

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe