CID 52352

8-(cycloheptyloxy)caffeine

Structural Information

Molecular Formula
C15H22N4O3
SMILES
CN1C2=C(N=C1OC3CCCCCC3)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C15H22N4O3/c1-17-11-12(18(2)15(21)19(3)13(11)20)16-14(17)22-10-8-6-4-5-7-9-10/h10H,4-9H2,1-3H3
InChIKey
ZDVVOJQIAFYYLU-UHFFFAOYSA-N
Compound name
8-cycloheptyloxy-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

306.1692 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.176476 170.2
[M+Na]+ 329.158418 180.2
[M-H]- 305.161924 174.9
[M+NH4]+ 324.203023 182.5
[M+K]+ 345.132358 180.0
[M+H-H2O]+ 289.166460 159.7
[M+HCOO]- 351.167401 186.9
[M+CH3COO]- 365.183051 180.9
[M+Na-2H]- 327.143866 171.0
[M]+ 306.16865142 170.3
[M]- 306.16974858 170.3
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.