CID 52357

8-((3-methylcyclohexyl)oxy)caffeine

Structural Information

Molecular Formula
C15H22N4O3
SMILES
CC1CCCC(C1)OC2=NC3=C(N2C)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C15H22N4O3/c1-9-6-5-7-10(8-9)22-14-16-12-11(17(14)2)13(20)19(4)15(21)18(12)3/h9-10H,5-8H2,1-4H3
InChIKey
IIVPOHXPTVEOOE-UHFFFAOYSA-N
Compound name
1,3,7-trimethyl-8-(3-methylcyclohexyl)oxypurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.1692 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.176476 172.8
[M+Na]+ 329.158418 184.8
[M-H]- 305.161924 176.4
[M+NH4]+ 324.203023 186.1
[M+K]+ 345.132358 180.1
[M+H-H2O]+ 289.166460 163.5
[M+HCOO]- 351.167401 189.8
[M+CH3COO]- 365.183051 207.6
[M+Na-2H]- 327.143866 173.1
[M]+ 306.16865142 176.5
[M]- 306.16974858 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.