CID 505730

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

Structural Information

Molecular Formula
C27H28Cl3NO6
SMILES
CC(C)(CC1CCCC1)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/C27H28Cl3NO6/c1-27(2,14-16-5-3-4-6-16)37-26(36)23(32)13-24(33)31(15-17-7-10-20(28)22(30)11-17)18-8-9-19(25(34)35)21(29)12-18/h7-12,16H,3-6,13-15H2,1-2H3,(H,34,35)
InChIKey
FLXMSPPNYKAJOG-UHFFFAOYSA-N
Compound name
2-chloro-4-[[4-(1-cyclopentyl-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

567.0982 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.10548 225.4
[M+Na]+ 590.08742 228.8
[M-H]- 566.09092 233.1
[M+NH4]+ 585.13202 232.3
[M+K]+ 606.06136 224.3
[M+H-H2O]+ 550.09546 219.6
[M+HCOO]- 612.09640 227.0
[M+CH3COO]- 626.11205 249.8
[M+Na-2H]- 588.07287 217.8
[M]+ 567.09765 232.5
[M]- 567.09875 232.5
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.