CID 97134

3,7-dihydro-1,3-dimethyl-8-heptyl-1h-purine-2,6-dione

Structural Information

Molecular Formula
C14H22N4O2
SMILES
CCCCCCCC1=NC2=C(N1)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C14H22N4O2/c1-4-5-6-7-8-9-10-15-11-12(16-10)17(2)14(20)18(3)13(11)19/h4-9H2,1-3H3,(H,15,16)
InChIKey
IDRUVEWEPXUION-UHFFFAOYSA-N
Compound name
8-heptyl-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

278.1743 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.18158 167.0
[M+Na]+ 301.16352 180.3
[M+NH4]+ 296.20812 171.9
[M+K]+ 317.13746 175.7
[M-H]- 277.16702 165.5
[M+Na-2H]- 299.14897 169.9
[M]+ 278.17375 168.2
[M]- 278.17485 168.2
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

patents stripe