CID 2815557

717827-24-2

Structural Information

Molecular Formula
C15H22N4O3
SMILES
CC(C)(CC(=O)N1CCN(CC1)C2=NC=CC=N2)CC(=O)O
InChI
InChI=1S/C15H22N4O3/c1-15(2,11-13(21)22)10-12(20)18-6-8-19(9-7-18)14-16-4-3-5-17-14/h3-5H,6-11H2,1-2H3,(H,21,22)
InChIKey
XTRHXSWVHXVFSR-UHFFFAOYSA-N
Compound name
3,3-dimethyl-5-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

306.1692 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.176476 174.5
[M+Na]+ 329.158418 178.3
[M-H]- 305.161924 173.4
[M+NH4]+ 324.203023 182.4
[M+K]+ 345.132358 175.1
[M+H-H2O]+ 289.166460 164.5
[M+HCOO]- 351.167401 184.7
[M+CH3COO]- 365.183051 201.8
[M+Na-2H]- 327.143866 176.8
[M]+ 306.16865142 171.3
[M]- 306.16974858 171.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.