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]+ 307.17648 170.2
[M+Na]+ 329.15842 180.2
[M-H]- 305.16192 174.9
[M+NH4]+ 324.20302 182.5
[M+K]+ 345.13236 180.0
[M+H-H2O]+ 289.16646 159.7
[M+HCOO]- 351.16740 186.9
[M+CH3COO]- 365.18305 180.9
[M+Na-2H]- 327.14387 171.0
[M]+ 306.16865 170.3
[M]- 306.16975 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.