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]+ 382.223736 196.9
[M+Na]+ 404.205678 206.1
[M-H]- 380.209184 200.0
[M+NH4]+ 399.250283 204.0
[M+K]+ 420.179618 197.6
[M+H-H2O]+ 364.213720 184.7
[M+HCOO]- 426.214661 209.9
[M+CH3COO]- 440.230311 204.7
[M+Na-2H]- 402.191126 196.1
[M]+ 381.21591142 196.6
[M]- 381.21700858 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.