PubChemLite - N-benzyl-2-{(3z)-2-oxo-3-[4-oxo-3-(2-phenylethyl)-2-thioxo-1,3-thiazolidin-5-ylidene]-2,3-dihydro-1h-indol-1-yl}acetamide (C28H23N3O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCN2C(=O)/C(=C/3\C4=CC=CC=C4N(C3=O)CC(=O)NCC5=CC=CC=C5)/SC2=S

InChI

InChI=1S/C28H23N3O3S2/c32-23(29-17-20-11-5-2-6-12-20)18-31-22-14-8-7-13-21(22)24(26(31)33)25-27(34)30(28(35)36-25)16-15-19-9-3-1-4-10-19/h1-14H,15-18H2,(H,29,32)/b25-24-

InChIKey

ZXHYIOCIOHWRJZ-IZHYLOQSSA-N

Compound name

N-benzyl-2-[(3Z)-2-oxo-3-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]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]+	514.12538	223.9
[M+Na]+	536.10732	231.2
[M-H]-	512.11082	234.7
[M+NH4]+	531.15192	232.6
[M+K]+	552.08126	222.2
[M+H-H2O]+	496.11536	216.3
[M+HCOO]-	558.11630	232.7
[M+CH3COO]-	572.13195	230.8
[M+Na-2H]-	534.09277	217.5
[M]+	513.11755	225.8
[M]-	513.11865	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.12538

223.9

[M+Na]+

536.10732

231.2

[M-H]-

512.11082

234.7

[M+NH4]+

531.15192

232.6

[M+K]+

552.08126

222.2

[M+H-H2O]+

496.11536

216.3

[M+HCOO]-

558.11630

232.7

[M+CH3COO]-

572.13195

230.8

[M+Na-2H]-

534.09277

217.5

[M]+

513.11755

225.8

[M]-

513.11865

225.8

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

N-benzyl-2-{(3z)-2-oxo-3-[4-oxo-3-(2-phenylethyl)-2-thioxo-1,3-thiazolidin-5-ylidene]-2,3-dihydro-1h-indol-1-yl}acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe