CID 505717

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

Structural Information

Molecular Formula
C28H31Cl2NO6
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
InChI
InChI=1S/C28H31Cl2NO6/c1-28(2,16-18-6-4-3-5-7-18)37-27(36)24(32)15-25(33)31(17-19-8-13-22(29)23(30)14-19)21-11-9-20(10-12-21)26(34)35/h8-14,18H,3-7,15-17H2,1-2H3,(H,34,35)
InChIKey
BJZOFPLHXZPRLQ-UHFFFAOYSA-N
Compound name
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

547.15283 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.16011 221.7
[M+Na]+ 570.14205 223.0
[M-H]- 546.14555 229.2
[M+NH4]+ 565.18665 226.8
[M+K]+ 586.11599 219.3
[M+H-H2O]+ 530.15009 214.0
[M+HCOO]- 592.15103 226.0
[M+CH3COO]- 606.16668 248.9
[M+Na-2H]- 568.12750 216.5
[M]+ 547.15228 226.1
[M]- 547.15338 226.1
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.