PubChemLite - 2-((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)-n-(2-phenylethyl)acetamide (C30H27N3O4S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CCN2C(=O)/C(=C/3\C4=CC=CC=C4N(C3=O)CC(=O)NCCC5=CC=CC=C5)/SC2=S

InChI

InChI=1S/C30H27N3O4S2/c1-37-22-13-11-21(12-14-22)16-18-32-29(36)27(39-30(32)38)26-23-9-5-6-10-24(23)33(28(26)35)19-25(34)31-17-15-20-7-3-2-4-8-20/h2-14H,15-19H2,1H3,(H,31,34)/b27-26-

InChIKey

SIBHHOZYGUZMNP-RQZHXJHFSA-N

Compound name

2-[(3Z)-3-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide

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]+	558.15158	234.6
[M+Na]+	580.13352	241.1
[M-H]-	556.13702	245.2
[M+NH4]+	575.17812	241.5
[M+K]+	596.10746	232.6
[M+H-H2O]+	540.14156	226.8
[M+HCOO]-	602.14250	242.8
[M+CH3COO]-	616.15815	240.7
[M+Na-2H]-	578.11897	227.3
[M]+	557.14375	238.8
[M]-	557.14485	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.15158

234.6

[M+Na]+

580.13352

241.1

[M-H]-

556.13702

245.2

[M+NH4]+

575.17812

241.5

[M+K]+

596.10746

232.6

[M+H-H2O]+

540.14156

226.8

[M+HCOO]-

602.14250

242.8

[M+CH3COO]-

616.15815

240.7

[M+Na-2H]-

578.11897

227.3

[M]+

557.14375

238.8

[M]-

557.14485

238.8

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

2-((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)-n-(2-phenylethyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe