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	230.9
[M+Na]+	580.13352	241.9
[M+NH4]+	575.17812	236.2
[M+K]+	596.10746	233.6
[M-H]-	556.13702	236.7
[M+Na-2H]-	578.11897	236.0
[M]+	557.14375	234.7
[M]-	557.14485	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.15158

230.9

[M+Na]+

580.13352

241.9

[M+NH4]+

575.17812

236.2

[M+K]+

596.10746

233.6

[M-H]-

556.13702

236.7

[M+Na-2H]-

578.11897

236.0

[M]+

557.14375

234.7

[M]-

557.14485

234.7

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

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