CID 504887

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

Structural Information

Molecular Formula
C16H21NO4
SMILES
CC(C)N(CCCC1=CC=CC=C1)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C16H21NO4/c1-12(2)17(15(19)11-14(18)16(20)21)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,20,21)
InChIKey
KABPBLSSLGPYGV-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-[3-phenylpropyl(propan-2-yl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

291.14706 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.15434 169.9
[M+Na]+ 314.13628 172.9
[M-H]- 290.13978 172.5
[M+NH4]+ 309.18088 184.3
[M+K]+ 330.11022 172.2
[M+H-H2O]+ 274.14432 162.5
[M+HCOO]- 336.14526 189.7
[M+CH3COO]- 350.16091 206.6
[M+Na-2H]- 312.12173 168.6
[M]+ 291.14651 172.0
[M]- 291.14761 172.0
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.