CID 52358

8-((cis-4-methylcyclohexyl)oxy)caffeine

Structural Information

Molecular Formula
C15H22N4O3
SMILES
CC1CCC(CC1)OC2=NC3=C(N2C)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C15H22N4O3/c1-9-5-7-10(8-6-9)22-14-16-12-11(17(14)2)13(20)19(4)15(21)18(12)3/h9-10H,5-8H2,1-4H3
InChIKey
CTXYKWGQHYADKR-UHFFFAOYSA-N
Compound name
1,3,7-trimethyl-8-(4-methylcyclohexyl)oxypurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.1692 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.17648 172.8
[M+Na]+ 329.15842 184.8
[M-H]- 305.16192 176.4
[M+NH4]+ 324.20302 186.1
[M+K]+ 345.13236 180.1
[M+H-H2O]+ 289.16646 163.5
[M+HCOO]- 351.16740 189.8
[M+CH3COO]- 365.18305 207.6
[M+Na-2H]- 327.14387 173.1
[M]+ 306.16865 176.5
[M]- 306.16975 176.5
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.