PubChemLite - Chembl425857 (C21H16N2O7S2)

Structural Information

Molecular Formula

SMILES

C1OC2=C(O1)C=C(C=C2)/C=C\3/C(=O)N(C(=S)S3)CCC(=O)NC4=CC(=C(C=C4)C(=O)O)O

InChI

InChI=1S/C21H16N2O7S2/c24-14-9-12(2-3-13(14)20(27)28)22-18(25)5-6-23-19(26)17(32-21(23)31)8-11-1-4-15-16(7-11)30-10-29-15/h1-4,7-9,24H,5-6,10H2,(H,22,25)(H,27,28)/b17-8-

InChIKey

LZVOLMPEQHQNLD-IUXPMGMMSA-N

Compound name

4-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-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]+	473.04718	207.6
[M+Na]+	495.02912	213.9
[M-H]-	471.03262	215.7
[M+NH4]+	490.07372	215.2
[M+K]+	511.00306	210.2
[M+H-H2O]+	455.03716	203.5
[M+HCOO]-	517.03810	213.7
[M+CH3COO]-	531.05375	228.8
[M+Na-2H]-	493.01457	203.6
[M]+	472.03935	211.7
[M]-	472.04045	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.04718

207.6

[M+Na]+

495.02912

213.9

[M-H]-

471.03262

215.7

[M+NH4]+

490.07372

215.2

[M+K]+

511.00306

210.2

[M+H-H2O]+

455.03716

203.5

[M+HCOO]-

517.03810

213.7

[M+CH3COO]-

531.05375

228.8

[M+Na-2H]-

493.01457

203.6

[M]+

472.03935

211.7

[M]-

472.04045

211.7

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

Chembl425857

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe