PubChemLite - Butanoic acid, 4-((4-((4-chlorobenzoyl)(2,6-dimethylphenyl)amino)-1-oxobutyl)(2,6-dimethylphenyl)amino)- (C31H35ClN2O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)N(CCCC(=O)O)C(=O)CCCN(C2=C(C=CC=C2C)C)C(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C31H35ClN2O4/c1-21-9-5-10-22(2)29(21)33(19-8-14-28(36)37)27(35)13-7-20-34(30-23(3)11-6-12-24(30)4)31(38)25-15-17-26(32)18-16-25/h5-6,9-12,15-18H,7-8,13-14,19-20H2,1-4H3,(H,36,37)

InChIKey

WOMFKQGDPWCASM-UHFFFAOYSA-N

Compound name

4-[N-[4-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)butanoyl]-2,6-dimethylanilino]butanoic acid

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]+	535.23578	233.4
[M+Na]+	557.21772	236.6
[M-H]-	533.22122	243.4
[M+NH4]+	552.26232	239.2
[M+K]+	573.19166	232.2
[M+H-H2O]+	517.22576	222.9
[M+HCOO]-	579.22670	248.6
[M+CH3COO]-	593.24235	258.8
[M+Na-2H]-	555.20317	226.9
[M]+	534.22795	241.2
[M]-	534.22905	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.23578

233.4

[M+Na]+

557.21772

236.6

[M-H]-

533.22122

243.4

[M+NH4]+

552.26232

239.2

[M+K]+

573.19166

232.2

[M+H-H2O]+

517.22576

222.9

[M+HCOO]-

579.22670

248.6

[M+CH3COO]-

593.24235

258.8

[M+Na-2H]-

555.20317

226.9

[M]+

534.22795

241.2

[M]-

534.22905

241.2

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

Butanoic acid, 4-((4-((4-chlorobenzoyl)(2,6-dimethylphenyl)amino)-1-oxobutyl)(2,6-dimethylphenyl)amino)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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