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 174.4
[M+Na]+ 335.14785 185.2
[M-H]- 311.15135 176.5
[M+NH4]+ 330.19245 186.1
[M+K]+ 351.12179 178.6
[M+H-H2O]+ 295.15589 164.5
[M+HCOO]- 357.15683 192.4
[M+CH3COO]- 371.17248 184.9
[M+Na-2H]- 333.13330 177.3
[M]+ 312.15808 178.0
[M]- 312.15918 178.0
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.