CID 504973

4-[(3,4-dichloro-benzyl)-(3,4-dioxo-5-phenyl-pentanoyl)-amino]-benzoic acid

Structural Information

Molecular Formula
C25H19Cl2NO5
SMILES
C1=CC=C(C=C1)CC(=O)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C25H19Cl2NO5/c26-20-11-6-17(12-21(20)27)15-28(19-9-7-18(8-10-19)25(32)33)24(31)14-23(30)22(29)13-16-4-2-1-3-5-16/h1-12H,13-15H2,(H,32,33)
InChIKey
LASMONZVKNKVBS-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-5-phenylpentanoyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.06403 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.07131 206.7
[M+Na]+ 506.05325 211.9
[M-H]- 482.05675 215.5
[M+NH4]+ 501.09785 214.4
[M+K]+ 522.02719 206.6
[M+H-H2O]+ 466.06129 198.5
[M+HCOO]- 528.06223 217.3
[M+CH3COO]- 542.07788 237.4
[M+Na-2H]- 504.03870 203.7
[M]+ 483.06348 213.3
[M]- 483.06458 213.3
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.