CID 1089316

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

Structural Information

Molecular Formula
C21H27N5O2
SMILES
CC1CCN(CC1)C2=NC3=C(N2CCCC4=CC=CC=C4)C(=O)NC(=O)N3C
InChI
InChI=1S/C21H27N5O2/c1-15-10-13-25(14-11-15)20-22-18-17(19(27)23-21(28)24(18)2)26(20)12-6-9-16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,23,27,28)
InChIKey
ZKAGAMSWOMCGOW-UHFFFAOYSA-N
Compound name
3-methyl-8-(4-methylpiperidin-1-yl)-7-(3-phenylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

381.21646 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.22374 196.9
[M+Na]+ 404.20568 206.1
[M-H]- 380.20918 200.0
[M+NH4]+ 399.25028 204.0
[M+K]+ 420.17962 197.6
[M+H-H2O]+ 364.21372 184.7
[M+HCOO]- 426.21466 209.9
[M+CH3COO]- 440.23031 204.7
[M+Na-2H]- 402.19113 196.1
[M]+ 381.21591 196.6
[M]- 381.21701 196.6
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.