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]+ 307.176476 173.7
[M+Na]+ 329.158418 185.2
[M-H]- 305.161924 176.0
[M+NH4]+ 324.203023 186.3
[M+K]+ 345.132358 179.8
[M+H-H2O]+ 289.166460 164.7
[M+HCOO]- 351.167401 189.2
[M+CH3COO]- 365.183051 205.3
[M+Na-2H]- 327.143866 173.5
[M]+ 306.16865142 175.6
[M]- 306.16974858 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.