PubChemLite - Chembl176380 (C24H16N4O8S4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)O)NC(=O)CN2C(=O)/C(=C\3/C(=O)N(C(=S)S3)CC(=O)NC4=CC=C(C=C4)C(=O)O)/SC2=S

InChI

InChI=1S/C24H16N4O8S4/c29-15(25-13-5-1-11(2-6-13)21(33)34)9-27-19(31)17(39-23(27)37)18-20(32)28(24(38)40-18)10-16(30)26-14-7-3-12(4-8-14)22(35)36/h1-8H,9-10H2,(H,25,29)(H,26,30)(H,33,34)(H,35,36)/b18-17+

InChIKey

YQVZUDNXFIOEIP-ISLYRVAYSA-N

Compound name

4-[[2-[(5E)-5-[3-[2-(4-carboxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic 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]+	616.99238	234.7
[M+Na]+	638.97432	236.5
[M-H]-	614.97782	238.4
[M+NH4]+	634.01892	235.1
[M+K]+	654.94826	227.0
[M+H-H2O]+	598.98236	230.9
[M+HCOO]-	660.98330	228.8
[M+CH3COO]-	674.99895	253.5
[M+Na-2H]-	636.95977	231.4
[M]+	615.98455	232.3
[M]-	615.98565	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.99238

234.7

[M+Na]+

638.97432

236.5

[M-H]-

614.97782

238.4

[M+NH4]+

634.01892

235.1

[M+K]+

654.94826

227.0

[M+H-H2O]+

598.98236

230.9

[M+HCOO]-

660.98330

228.8

[M+CH3COO]-

674.99895

253.5

[M+Na-2H]-

636.95977

231.4

[M]+

615.98455

232.3

[M]-

615.98565

232.3

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

Chembl176380

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe