CID 3054579

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

Structural Information

Molecular Formula
C31H35ClN2O4
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

compound 2d structure
1
Annotation Hits

0
References

3
Patents

534.2285 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.23578 232.8
[M+Na]+ 557.21772 245.1
[M+NH4]+ 552.26232 237.5
[M+K]+ 573.19166 237.5
[M-H]- 533.22122 238.7
[M+Na-2H]- 555.20317 239.3
[M]+ 534.22795 236.4
[M]- 534.22905 236.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe