PubChemLite - Chembl403419 (C25H20N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC(=O)CN2C(=O)/C(=C/C3=CC=C(O3)C4=C(C(=CC=C4)C(=O)O)C)/SC2=O

InChI

InChI=1S/C25H20N2O6S/c1-14-6-8-16(9-7-14)26-22(28)13-27-23(29)21(34-25(27)32)12-17-10-11-20(33-17)18-4-3-5-19(15(18)2)24(30)31/h3-12H,13H2,1-2H3,(H,26,28)(H,30,31)/b21-12-

InChIKey

GZRJCYVPKHGRLM-MTJSOVHGSA-N

Compound name

2-methyl-3-[5-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]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]+	477.11150	214.2
[M+Na]+	499.09344	221.1
[M-H]-	475.09694	226.6
[M+NH4]+	494.13804	222.3
[M+K]+	515.06738	216.7
[M+H-H2O]+	459.10148	207.0
[M+HCOO]-	521.10242	228.8
[M+CH3COO]-	535.11807	234.9
[M+Na-2H]-	497.07889	206.9
[M]+	476.10367	218.5
[M]-	476.10477	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.11150

214.2

[M+Na]+

499.09344

221.1

[M-H]-

475.09694

226.6

[M+NH4]+

494.13804

222.3

[M+K]+

515.06738

216.7

[M+H-H2O]+

459.10148

207.0

[M+HCOO]-

521.10242

228.8

[M+CH3COO]-

535.11807

234.9

[M+Na-2H]-

497.07889

206.9

[M]+

476.10367

218.5

[M]-

476.10477

218.5

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

Chembl403419

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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