PubChemLite - 6-((5z)-5-{1-[2-(3-chloroanilino)-2-oxoethyl]-2-oxo-1,2-dihydro-3h-indol-3-ylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)hexanoic acid (C25H22ClN3O5S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)/C(=C/3\C(=O)N(C(=S)S3)CCCCCC(=O)O)/C(=O)N2CC(=O)NC4=CC(=CC=C4)Cl

InChI

InChI=1S/C25H22ClN3O5S2/c26-15-7-6-8-16(13-15)27-19(30)14-29-18-10-4-3-9-17(18)21(23(29)33)22-24(34)28(25(35)36-22)12-5-1-2-11-20(31)32/h3-4,6-10,13H,1-2,5,11-12,14H2,(H,27,30)(H,31,32)/b22-21-

InChIKey

DEISJYXYAVSMMN-DQRAZIAOSA-N

Compound name

6-[(5Z)-5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic 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]+	544.07628	227.1
[M+Na]+	566.05822	233.7
[M-H]-	542.06172	233.8
[M+NH4]+	561.10282	235.0
[M+K]+	582.03216	225.4
[M+H-H2O]+	526.06626	222.0
[M+HCOO]-	588.06720	228.8
[M+CH3COO]-	602.08285	242.9
[M+Na-2H]-	564.04367	219.1
[M]+	543.06845	232.8
[M]-	543.06955	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.07628

227.1

[M+Na]+

566.05822

233.7

[M-H]-

542.06172

233.8

[M+NH4]+

561.10282

235.0

[M+K]+

582.03216

225.4

[M+H-H2O]+

526.06626

222.0

[M+HCOO]-

588.06720

228.8

[M+CH3COO]-

602.08285

242.9

[M+Na-2H]-

564.04367

219.1

[M]+

543.06845

232.8

[M]-

543.06955

232.8

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

6-((5z)-5-{1-[2-(3-chloroanilino)-2-oxoethyl]-2-oxo-1,2-dihydro-3h-indol-3-ylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)hexanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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