CID 102123104

Ns00117119

Structural Information

Molecular Formula
C15H22N4O2
SMILES
CC1=NC2=C(N1C)C(=O)N(C(=O)N2CC3CCCCC3)C
InChI
InChI=1S/C15H22N4O2/c1-10-16-13-12(17(10)2)14(20)18(3)15(21)19(13)9-11-7-5-4-6-8-11/h11H,4-9H2,1-3H3
InChIKey
ARGFHYICTJBMFD-UHFFFAOYSA-N
Compound name
3-(cyclohexylmethyl)-1,7,8-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1743 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.18158 169.9
[M+Na]+ 313.16352 181.2
[M-H]- 289.16702 173.1
[M+NH4]+ 308.20812 183.6
[M+K]+ 329.13746 175.9
[M+H-H2O]+ 273.17156 160.3
[M+HCOO]- 335.17250 186.7
[M+CH3COO]- 349.18815 204.1
[M+Na-2H]- 311.14897 170.7
[M]+ 290.17375 171.8
[M]- 290.17485 171.8
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.