CID 505727

2-chloro-4-[[4-(2-cyclohexyl-1,1-dimethyl-ethoxy)-3,4-dioxo-butanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid

Structural Information

Molecular Formula
C28H30Cl3NO6
SMILES
CC(C)(CC1CCCCC1)OC(=O)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC(=C(C=C3)C(=O)O)Cl
InChI
InChI=1S/C28H30Cl3NO6/c1-28(2,15-17-6-4-3-5-7-17)38-27(37)24(33)14-25(34)32(16-18-8-11-21(29)23(31)12-18)19-9-10-20(26(35)36)22(30)13-19/h8-13,17H,3-7,14-16H2,1-2H3,(H,35,36)
InChIKey
DGHXPVQNIHWTHJ-UHFFFAOYSA-N
Compound name
2-chloro-4-[[4-(1-cyclohexyl-2-methylpropan-2-yl)oxy-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

581.1139 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.12118 223.9
[M+Na]+ 604.10312 226.3
[M-H]- 580.10662 230.8
[M+NH4]+ 599.14772 228.4
[M+K]+ 620.07706 222.2
[M+H-H2O]+ 564.11116 217.3
[M+HCOO]- 626.11210 223.3
[M+CH3COO]- 640.12775 253.3
[M+Na-2H]- 602.08857 217.6
[M]+ 581.11335 229.6
[M]- 581.11445 229.6
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

No patent data available for this compound.