CID 505701

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

Structural Information

Molecular Formula
C26H29Cl2NO6
SMILES
CC(C)C(C)(C(C)C)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C26H29Cl2NO6/c1-15(2)26(5,16(3)4)35-25(34)22(30)13-23(31)29(14-17-6-11-20(27)21(28)12-17)19-9-7-18(8-10-19)24(32)33/h6-12,15-16H,13-14H2,1-5H3,(H,32,33)
InChIKey
POSTUQBHDOIYFR-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,3,4-trimethylpentan-3-yloxy)butanoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.1372 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.14448 212.0
[M+Na]+ 544.12642 215.7
[M-H]- 520.12992 218.0
[M+NH4]+ 539.17102 219.0
[M+K]+ 560.10036 213.0
[M+H-H2O]+ 504.13446 206.2
[M+HCOO]- 566.13540 218.4
[M+CH3COO]- 580.15105 247.4
[M+Na-2H]- 542.11187 206.2
[M]+ 521.13665 221.4
[M]- 521.13775 221.4
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

No patent data available for this compound.