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]+ 313.165906 174.4
[M+Na]+ 335.147848 185.2
[M-H]- 311.151354 176.5
[M+NH4]+ 330.192453 186.1
[M+K]+ 351.121788 178.6
[M+H-H2O]+ 295.155890 164.5
[M+HCOO]- 357.156831 192.4
[M+CH3COO]- 371.172481 184.9
[M+Na-2H]- 333.133296 177.3
[M]+ 312.15808142 178.0
[M]- 312.15917858 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.