CID 504891

4-[(2,2-dimethylpropyl)(3-phenylpropyl)amino]-2,4-dioxobutanoic acid

Structural Information

Molecular Formula
C18H25NO4
SMILES
CC(C)(C)CN(CCCC1=CC=CC=C1)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C18H25NO4/c1-18(2,3)13-19(16(21)12-15(20)17(22)23)11-7-10-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,22,23)
InChIKey
KGXRPAIIBXDUKM-UHFFFAOYSA-N
Compound name
4-[2,2-dimethylpropyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.17834 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.18562 177.7
[M+Na]+ 342.16756 180.6
[M-H]- 318.17106 180.2
[M+NH4]+ 337.21216 191.3
[M+K]+ 358.14150 179.5
[M+H-H2O]+ 302.17560 170.6
[M+HCOO]- 364.17654 196.3
[M+CH3COO]- 378.19219 211.3
[M+Na-2H]- 340.15301 177.7
[M]+ 319.17779 180.7
[M]- 319.17889 180.7
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.