PubChemLite - Ethyl 4-{[((3z)-3-{3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene}-2-oxo-2,3-dihydro-1h-indol-1-yl)acetyl]amino}benzoate (C31H27N3O6S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)CN2C3=CC=CC=C3/C(=C/4\C(=O)N(C(=S)S4)CCC5=CC=C(C=C5)OC)/C2=O

InChI

InChI=1S/C31H27N3O6S2/c1-3-40-30(38)20-10-12-21(13-11-20)32-25(35)18-34-24-7-5-4-6-23(24)26(28(34)36)27-29(37)33(31(41)42-27)17-16-19-8-14-22(39-2)15-9-19/h4-15H,3,16-18H2,1-2H3,(H,32,35)/b27-26-

InChIKey

AAODVAWSZREZQM-RQZHXJHFSA-N

Compound name

ethyl 4-[[2-[(3Z)-3-[3-[2-(4-methoxyphenyl)ethyl]-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]+	602.14144	243.5
[M+Na]+	624.12338	248.8
[M-H]-	600.12688	254.1
[M+NH4]+	619.16798	248.1
[M+K]+	640.09732	242.0
[M+H-H2O]+	584.13142	236.0
[M+HCOO]-	646.13236	250.5
[M+CH3COO]-	660.14801	257.6
[M+Na-2H]-	622.10883	235.6
[M]+	601.13361	249.6
[M]-	601.13471	249.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.14144

243.5

[M+Na]+

624.12338

248.8

[M-H]-

600.12688

254.1

[M+NH4]+

619.16798

248.1

[M+K]+

640.09732

242.0

[M+H-H2O]+

584.13142

236.0

[M+HCOO]-

646.13236

250.5

[M+CH3COO]-

660.14801

257.6

[M+Na-2H]-

622.10883

235.6

[M]+

601.13361

249.6

[M]-

601.13471

249.6

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

Ethyl 4-{[((3z)-3-{3-[2-(4-methoxyphenyl)ethyl]-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