CID 504892

4-[benzyl(3-phenylpropyl)amino]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C20H21NO4
SMILES
C1=CC=C(C=C1)CCCN(CC2=CC=CC=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C20H21NO4/c22-18(20(24)25)14-19(23)21(15-17-10-5-2-6-11-17)13-7-12-16-8-3-1-4-9-16/h1-6,8-11H,7,12-15H2,(H,24,25)
InChIKey
ZKIPCISMVRKIGJ-UHFFFAOYSA-N
Compound name
4-[benzyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.14706 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.15434 181.7
[M+Na]+ 362.13628 184.1
[M-H]- 338.13978 187.1
[M+NH4]+ 357.18088 193.5
[M+K]+ 378.11022 181.5
[M+H-H2O]+ 322.14432 172.6
[M+HCOO]- 384.14526 202.4
[M+CH3COO]- 398.16091 213.4
[M+Na-2H]- 360.12173 182.1
[M]+ 339.14651 183.1
[M]- 339.14761 183.1
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.