PubChemLite - N-(2,4-dimethoxyphenyl)-2-[(3z)-3-(3-hexyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1h-indol-1-yl]acetamide (C27H29N3O5S2)

Structural Information

Molecular Formula

SMILES

CCCCCCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=C(C=C(C=C4)OC)OC)/SC1=S

InChI

InChI=1S/C27H29N3O5S2/c1-4-5-6-9-14-29-26(33)24(37-27(29)36)23-18-10-7-8-11-20(18)30(25(23)32)16-22(31)28-19-13-12-17(34-2)15-21(19)35-3/h7-8,10-13,15H,4-6,9,14,16H2,1-3H3,(H,28,31)/b24-23-

InChIKey

PLBGHTDCWHOTAL-VHXPQNKSSA-N

Compound name

N-(2,4-dimethoxyphenyl)-2-[(3Z)-3-(3-hexyl-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]+	540.16213	229.6
[M+Na]+	562.14407	236.1
[M-H]-	538.14757	237.2
[M+NH4]+	557.18867	237.7
[M+K]+	578.11801	228.9
[M+H-H2O]+	522.15211	222.9
[M+HCOO]-	584.15305	237.2
[M+CH3COO]-	598.16870	248.2
[M+Na-2H]-	560.12952	221.4
[M]+	539.15430	237.0
[M]-	539.15540	237.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.16213

229.6

[M+Na]+

562.14407

236.1

[M-H]-

538.14757

237.2

[M+NH4]+

557.18867

237.7

[M+K]+

578.11801

228.9

[M+H-H2O]+

522.15211

222.9

[M+HCOO]-

584.15305

237.2

[M+CH3COO]-

598.16870

248.2

[M+Na-2H]-

560.12952

221.4

[M]+

539.15430

237.0

[M]-

539.15540

237.0

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

N-(2,4-dimethoxyphenyl)-2-[(3z)-3-(3-hexyl-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