CID 3802629

Potassium 3-benzyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-1-ide

Structural Information

Molecular Formula
C17H20N4O2
SMILES
CC(C)CCN1C=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3
InChI
InChI=1S/C17H20N4O2/c1-12(2)8-9-20-11-18-15-14(20)16(22)19-17(23)21(15)10-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,19,22,23)
InChIKey
CEQIAZJXNKAVAP-UHFFFAOYSA-N
Compound name
3-benzyl-7-(3-methylbutyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

312.15863 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.16591 173.6
[M+Na]+ 335.14785 188.5
[M+NH4]+ 330.19245 179.1
[M+K]+ 351.12179 183.5
[M-H]- 311.15135 174.7
[M+Na-2H]- 333.13330 179.9
[M]+ 312.15808 175.9
[M]- 312.15918 175.9
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.