2-[(3z)-2-oxo-3-(4-oxo-3-pentyl-2-thioxo-1,3-thiazolidin-5-ylidene)-2,3-dihydro-1h-indol-1-yl]-n-(2-phenylethyl)acetamide (C26H27N3O3S2)

Structural Information

Molecular Formula

SMILES

CCCCCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NCCC4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C26H27N3O3S2/c1-2-3-9-16-28-25(32)23(34-26(28)33)22-19-12-7-8-13-20(19)29(24(22)31)17-21(30)27-15-14-18-10-5-4-6-11-18/h4-8,10-13H,2-3,9,14-17H2,1H3,(H,27,30)/b23-22-

InChIKey

GTMDUVQEEFMJNW-FCQUAONHSA-N

Compound name

2-[(3Z)-2-oxo-3-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-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]+	494.156656	220.0
[M+Na]+	516.138598	226.7
[M-H]-	492.142104	227.4
[M+NH4]+	511.183203	230.0
[M+K]+	532.112538	218.1
[M+H-H2O]+	476.146640	213.1
[M+HCOO]-	538.147581	227.9
[M+CH3COO]-	552.163231	238.6
[M+Na-2H]-	514.124046	212.3
[M]+	493.14883142	223.7
[M]-	493.14992858	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.156656

220.0

[M+Na]+

516.138598

226.7

[M-H]-

492.142104

227.4

[M+NH4]+

511.183203

230.0

[M+K]+

532.112538

218.1

[M+H-H2O]+

476.146640

213.1

[M+HCOO]-

538.147581

227.9

[M+CH3COO]-

552.163231

238.6

[M+Na-2H]-

514.124046

212.3

[M]+

493.14883142

223.7

[M]-

493.14992858

223.7

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

2-[(3z)-2-oxo-3-(4-oxo-3-pentyl-2-thioxo-1,3-thiazolidin-5-ylidene)-2,3-dihydro-1h-indol-1-yl]-n-(2-phenylethyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe