PubChemLite - Methyl 4-({[(3z)-3-(3-butyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1h-indol-1-yl]acetyl}amino)benzoate (C25H23N3O5S2)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=C(C=C4)C(=O)OC)/SC1=S

InChI

InChI=1S/C25H23N3O5S2/c1-3-4-13-27-23(31)21(35-25(27)34)20-17-7-5-6-8-18(17)28(22(20)30)14-19(29)26-16-11-9-15(10-12-16)24(32)33-2/h5-12H,3-4,13-14H2,1-2H3,(H,26,29)/b21-20-

InChIKey

GWZFSKMDFZWGDI-MRCUWXFGSA-N

Compound name

methyl 4-[[2-[(3Z)-3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetyl]amino]benzoate

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]+	510.11518	221.8
[M+Na]+	532.09712	228.4
[M-H]-	508.10062	229.7
[M+NH4]+	527.14172	230.8
[M+K]+	548.07106	221.7
[M+H-H2O]+	492.10516	215.5
[M+HCOO]-	554.10610	229.2
[M+CH3COO]-	568.12175	241.1
[M+Na-2H]-	530.08257	214.1
[M]+	509.10735	226.9
[M]-	509.10845	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.11518

221.8

[M+Na]+

532.09712

228.4

[M-H]-

508.10062

229.7

[M+NH4]+

527.14172

230.8

[M+K]+

548.07106

221.7

[M+H-H2O]+

492.10516

215.5

[M+HCOO]-

554.10610

229.2

[M+CH3COO]-

568.12175

241.1

[M+Na-2H]-

530.08257

214.1

[M]+

509.10735

226.9

[M]-

509.10845

226.9

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

Methyl 4-({[(3z)-3-(3-butyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1h-indol-1-yl]acetyl}amino)benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe