PubChemLite - N-(2,6-dimethylphenyl)-2-{(3z)-3-[3-(3-ethoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]-2-oxo-2,3-dihydro-1h-indol-1-yl}acetamide (C26H27N3O4S2)

Structural Information

Molecular Formula

SMILES

CCOCCCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=C(C=CC=C4C)C)/SC1=S

InChI

InChI=1S/C26H27N3O4S2/c1-4-33-14-8-13-28-25(32)23(35-26(28)34)21-18-11-5-6-12-19(18)29(24(21)31)15-20(30)27-22-16(2)9-7-10-17(22)3/h5-7,9-12H,4,8,13-15H2,1-3H3,(H,27,30)/b23-21-

InChIKey

IWWGSEKYNAGZSF-LNVKXUELSA-N

Compound name

N-(2,6-dimethylphenyl)-2-[(3Z)-3-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-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]+	510.15158	223.3
[M+Na]+	532.13352	230.8
[M-H]-	508.13702	231.2
[M+NH4]+	527.17812	232.9
[M+K]+	548.10746	223.0
[M+H-H2O]+	492.14156	216.8
[M+HCOO]-	554.14250	231.0
[M+CH3COO]-	568.15815	243.3
[M+Na-2H]-	530.11897	214.9
[M]+	509.14375	229.1
[M]-	509.14485	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.15158

223.3

[M+Na]+

532.13352

230.8

[M-H]-

508.13702

231.2

[M+NH4]+

527.17812

232.9

[M+K]+

548.10746

223.0

[M+H-H2O]+

492.14156

216.8

[M+HCOO]-

554.14250

231.0

[M+CH3COO]-

568.15815

243.3

[M+Na-2H]-

530.11897

214.9

[M]+

509.14375

229.1

[M]-

509.14485

229.1

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

N-(2,6-dimethylphenyl)-2-{(3z)-3-[3-(3-ethoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]-2-oxo-2,3-dihydro-1h-indol-1-yl}acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe