PubChemLite - Methyl 4-({[(3z)-2-oxo-3-(4-oxo-3-propyl-2-thioxo-1,3-thiazolidin-5-ylidene)-2,3-dihydro-1h-indol-1-yl]acetyl}amino)benzoate (C24H21N3O5S2)

Structural Information

Molecular Formula

SMILES

CCCN1C(=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/C24H21N3O5S2/c1-3-12-26-22(30)20(34-24(26)33)19-16-6-4-5-7-17(16)27(21(19)29)13-18(28)25-15-10-8-14(9-11-15)23(31)32-2/h4-11H,3,12-13H2,1-2H3,(H,25,28)/b20-19-

InChIKey

PCJYRMLTKJNEGS-VXPUYCOJSA-N

Compound name

methyl 4-[[2-[(3Z)-2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-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]+	496.09953	217.9
[M+Na]+	518.08147	225.0
[M-H]-	494.08497	226.0
[M+NH4]+	513.12607	227.5
[M+K]+	534.05541	218.5
[M+H-H2O]+	478.08951	211.8
[M+HCOO]-	540.09045	225.7
[M+CH3COO]-	554.10610	238.3
[M+Na-2H]-	516.06692	210.6
[M]+	495.09170	222.8
[M]-	495.09280	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.09953

217.9

[M+Na]+

518.08147

225.0

[M-H]-

494.08497

226.0

[M+NH4]+

513.12607

227.5

[M+K]+

534.05541

218.5

[M+H-H2O]+

478.08951

211.8

[M+HCOO]-

540.09045

225.7

[M+CH3COO]-

554.10610

238.3

[M+Na-2H]-

516.06692

210.6

[M]+

495.09170

222.8

[M]-

495.09280

222.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe