PubChemLite - Chembl426588 (C19H16N2O5S3)

Structural Information

Molecular Formula

SMILES

C1=CSC(=C1)/C=C\2/C(=O)N(C(=S)S2)CCCC(=O)NC3=CC(=C(C=C3)C(=O)O)O

InChI

InChI=1S/C19H16N2O5S3/c22-14-9-11(5-6-13(14)18(25)26)20-16(23)4-1-7-21-17(24)15(29-19(21)27)10-12-3-2-8-28-12/h2-3,5-6,8-10,22H,1,4,7H2,(H,20,23)(H,25,26)/b15-10-

InChIKey

NFNMSUBXDRPCNB-GDNBJRDFSA-N

Compound name

2-hydroxy-4-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoylamino]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]+	449.02941	202.7
[M+Na]+	471.01135	208.9
[M-H]-	447.01485	207.6
[M+NH4]+	466.05595	212.9
[M+K]+	486.98529	200.3
[M+H-H2O]+	431.01939	197.8
[M+HCOO]-	493.02033	206.2
[M+CH3COO]-	507.03598	221.8
[M+Na-2H]-	468.99680	196.5
[M]+	448.02158	203.8
[M]-	448.02268	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.02941

202.7

[M+Na]+

471.01135

208.9

[M-H]-

447.01485

207.6

[M+NH4]+

466.05595

212.9

[M+K]+

486.98529

200.3

[M+H-H2O]+

431.01939

197.8

[M+HCOO]-

493.02033

206.2

[M+CH3COO]-

507.03598

221.8

[M+Na-2H]-

468.99680

196.5

[M]+

448.02158

203.8

[M]-

448.02268

203.8

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

Chembl426588

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe