CID 154699901

Ns00117625

Structural Information

Molecular Formula
C15H22N4O3
SMILES
CC1=NC2=C(N1C)C(=O)N(C(=O)N2CC3CCCC(C3)O)C
InChI
InChI=1S/C15H22N4O3/c1-9-16-13-12(17(9)2)14(21)18(3)15(22)19(13)8-10-5-4-6-11(20)7-10/h10-11,20H,4-8H2,1-3H3
InChIKey
QJYDMSYDZAXBOV-UHFFFAOYSA-N
Compound name
3-[(3-hydroxycyclohexyl)methyl]-1,7,8-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.1692 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.17648 173.7
[M+Na]+ 329.15842 185.2
[M-H]- 305.16192 176.0
[M+NH4]+ 324.20302 186.3
[M+K]+ 345.13236 179.8
[M+H-H2O]+ 289.16646 164.7
[M+HCOO]- 351.16740 189.2
[M+CH3COO]- 365.18305 205.3
[M+Na-2H]- 327.14387 173.5
[M]+ 306.16865 175.6
[M]- 306.16975 175.6
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.