CID 510684

4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid

Structural Information

Molecular Formula
C24H21NO4
SMILES
C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C3=CC=CC(=C3)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C24H21NO4/c26-22(15-23(27)24(28)29)20-12-7-13-21(14-20)25(16-18-8-3-1-4-9-18)17-19-10-5-2-6-11-19/h1-14H,15-17H2,(H,28,29)
InChIKey
RMWVENXKUQXLPW-UHFFFAOYSA-N
Compound name
4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

387.14706 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.154336 193.0
[M+Na]+ 410.136278 195.4
[M-H]- 386.139784 201.5
[M+NH4]+ 405.180883 202.2
[M+K]+ 426.110218 191.8
[M+H-H2O]+ 370.144320 182.5
[M+HCOO]- 432.145261 213.4
[M+CH3COO]- 446.160911 223.3
[M+Na-2H]- 408.121726 193.2
[M]+ 387.14651142 193.4
[M]- 387.14760858 193.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe