CID 1089313

7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula
C19H23N5O2
SMILES
CC1CCN(CC1)C2=NC3=C(N2CC4=CC=CC=C4)C(=O)NC(=O)N3C
InChI
InChI=1S/C19H23N5O2/c1-13-8-10-23(11-9-13)18-20-16-15(17(25)21-19(26)22(16)2)24(18)12-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,21,25,26)
InChIKey
FGGHRIPENMFTQC-UHFFFAOYSA-N
Compound name
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

353.18518 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.192456 188.5
[M+Na]+ 376.174398 198.7
[M-H]- 352.177904 192.0
[M+NH4]+ 371.219003 196.7
[M+K]+ 392.148338 190.5
[M+H-H2O]+ 336.182440 176.7
[M+HCOO]- 398.183381 202.1
[M+CH3COO]- 412.199031 197.1
[M+Na-2H]- 374.159846 188.7
[M]+ 353.18463142 187.6
[M]- 353.18572858 187.6
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.