CID 504894

4-(n-(1-ethyl-3-phenyl-propyl)anilino)-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C21H23NO4
SMILES
CCC(CCC1=CC=CC=C1)N(C2=CC=CC=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C21H23NO4/c1-2-17(14-13-16-9-5-3-6-10-16)22(18-11-7-4-8-12-18)20(24)15-19(23)21(25)26/h3-12,17H,2,13-15H2,1H3,(H,25,26)
InChIKey
HSKBXIWKJDGHMY-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-[N-(1-phenylpentan-3-yl)anilino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.16272 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.17000 186.1
[M+Na]+ 376.15194 187.7
[M-H]- 352.15544 191.3
[M+NH4]+ 371.19654 197.2
[M+K]+ 392.12588 185.6
[M+H-H2O]+ 336.15998 177.0
[M+HCOO]- 398.16092 205.4
[M+CH3COO]- 412.17657 217.3
[M+Na-2H]- 374.13739 184.8
[M]+ 353.16217 187.2
[M]- 353.16327 187.2
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.