CID 3076832

132560-14-6

Structural Information

Molecular Formula
C15H22N4O2
SMILES
CCC1=NC2=C(N1)C(=O)N(C(=O)N2CC3CCCCC3)C
InChI
InChI=1S/C15H22N4O2/c1-3-11-16-12-13(17-11)19(15(21)18(2)14(12)20)9-10-7-5-4-6-8-10/h10H,3-9H2,1-2H3,(H,16,17)
InChIKey
SWSFHPSADADZST-UHFFFAOYSA-N
Compound name
3-(cyclohexylmethyl)-8-ethyl-1-methyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1743 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.18158 170.1
[M+Na]+ 313.16352 180.1
[M-H]- 289.16702 171.6
[M+NH4]+ 308.20812 182.9
[M+K]+ 329.13746 174.0
[M+H-H2O]+ 273.17156 160.6
[M+HCOO]- 335.17250 185.5
[M+CH3COO]- 349.18815 180.3
[M+Na-2H]- 311.14897 171.3
[M]+ 290.17375 169.8
[M]- 290.17485 169.8
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.