CID 504895

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

Structural Information

Molecular Formula
C19H25NO4
SMILES
C1CCC(CC1)N(CCCC2=CC=CC=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C19H25NO4/c21-17(19(23)24)14-18(22)20(16-11-5-2-6-12-16)13-7-10-15-8-3-1-4-9-15/h1,3-4,8-9,16H,2,5-7,10-14H2,(H,23,24)
InChIKey
XKYLGGKELHMCAC-UHFFFAOYSA-N
Compound name
4-[cyclohexyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.17834 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.18562 180.0
[M+Na]+ 354.16756 179.9
[M-H]- 330.17106 184.4
[M+NH4]+ 349.21216 191.9
[M+K]+ 370.14150 178.1
[M+H-H2O]+ 314.17560 171.4
[M+HCOO]- 376.17654 196.8
[M+CH3COO]- 390.19219 211.6
[M+Na-2H]- 352.15301 178.2
[M]+ 331.17779 176.9
[M]- 331.17889 176.9
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.