PubChemLite - Chembl175521 (C22H20N2O6S2)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)CCC(=O)NC3=CC(=C(C=C3)O)C(=O)O

InChI

InChI=1S/C22H20N2O6S2/c1-2-30-15-6-3-13(4-7-15)11-18-20(27)24(22(31)32-18)10-9-19(26)23-14-5-8-17(25)16(12-14)21(28)29/h3-8,11-12,25H,2,9-10H2,1H3,(H,23,26)(H,28,29)/b18-11-

InChIKey

QYWACSCGRSRNNU-WQRHYEAKSA-N

Compound name

5-[3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic 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]+	473.08358	208.1
[M+Na]+	495.06552	213.0
[M-H]-	471.06902	213.2
[M+NH4]+	490.11012	215.2
[M+K]+	511.03946	205.7
[M+H-H2O]+	455.07356	200.6
[M+HCOO]-	517.07450	215.2
[M+CH3COO]-	531.09015	229.9
[M+Na-2H]-	493.05097	202.2
[M]+	472.07575	210.9
[M]-	472.07685	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.08358

208.1

[M+Na]+

495.06552

213.0

[M-H]-

471.06902

213.2

[M+NH4]+

490.11012

215.2

[M+K]+

511.03946

205.7

[M+H-H2O]+

455.07356

200.6

[M+HCOO]-

517.07450

215.2

[M+CH3COO]-

531.09015

229.9

[M+Na-2H]-

493.05097

202.2

[M]+

472.07575

210.9

[M]-

472.07685

210.9

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

Chembl175521

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe