CID 504969

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

Structural Information

Molecular Formula
C24H17Cl2NO5
SMILES
C1=CC=C(C=C1)C(=O)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C24H17Cl2NO5/c25-19-11-6-15(12-20(19)26)14-27(18-9-7-17(8-10-18)24(31)32)22(29)13-21(28)23(30)16-4-2-1-3-5-16/h1-12H,13-14H2,(H,31,32)
InChIKey
DMUUMOYZLZIWCZ-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-4-phenylbutanoyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.04837 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.05565 202.2
[M+Na]+ 492.03759 207.9
[M-H]- 468.04109 211.2
[M+NH4]+ 487.08219 210.4
[M+K]+ 508.01153 202.7
[M+H-H2O]+ 452.04563 194.2
[M+HCOO]- 514.04657 213.1
[M+CH3COO]- 528.06222 234.6
[M+Na-2H]- 490.02304 199.8
[M]+ 469.04782 208.4
[M]- 469.04892 208.4
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.