PubChemLite - N-(2,4-dimethoxyphenyl)-2-[(3z)-3-(3-octyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1h-indol-1-yl]acetamide (C29H33N3O5S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCN1C(=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/C29H33N3O5S2/c1-4-5-6-7-8-11-16-31-28(35)26(39-29(31)38)25-20-12-9-10-13-22(20)32(27(25)34)18-24(33)30-21-15-14-19(36-2)17-23(21)37-3/h9-10,12-15,17H,4-8,11,16,18H2,1-3H3,(H,30,33)/b26-25-

InChIKey

VSZOGXSVEKWKKS-QPLCGJKRSA-N

Compound name

N-(2,4-dimethoxyphenyl)-2-[(3Z)-3-(3-octyl-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]+	568.19344	237.1
[M+Na]+	590.17538	242.6
[M-H]-	566.17888	244.3
[M+NH4]+	585.21998	244.1
[M+K]+	606.14932	235.2
[M+H-H2O]+	550.18342	230.1
[M+HCOO]-	612.18436	244.1
[M+CH3COO]-	626.20001	253.8
[M+Na-2H]-	588.16083	228.2
[M]+	567.18561	245.1
[M]-	567.18671	245.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.19344

237.1

[M+Na]+

590.17538

242.6

[M-H]-

566.17888

244.3

[M+NH4]+

585.21998

244.1

[M+K]+

606.14932

235.2

[M+H-H2O]+

550.18342

230.1

[M+HCOO]-

612.18436

244.1

[M+CH3COO]-

626.20001

253.8

[M+Na-2H]-

588.16083

228.2

[M]+

567.18561

245.1

[M]-

567.18671

245.1

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-octyl-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