CID 1124821

3-methyl-7-(4-methylbenzyl)-8-(1-piperazinyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C18H22N6O2
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2N4CCNCC4)N(C(=O)NC3=O)C
InChI
InChI=1S/C18H22N6O2/c1-12-3-5-13(6-4-12)11-24-14-15(22(2)18(26)21-16(14)25)20-17(24)23-9-7-19-8-10-23/h3-6,19H,7-11H2,1-2H3,(H,21,25,26)
InChIKey
XFJCVDAIIPQXKB-UHFFFAOYSA-N
Compound name
3-methyl-7-[(4-methylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

354.18042 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.187696 189.8
[M+Na]+ 377.169638 200.0
[M-H]- 353.173144 191.0
[M+NH4]+ 372.214243 196.0
[M+K]+ 393.143578 191.0
[M+H-H2O]+ 337.177680 178.0
[M+HCOO]- 399.178621 200.9
[M+CH3COO]- 413.194271 197.4
[M+Na-2H]- 375.155086 190.1
[M]+ 354.17987142 187.4
[M]- 354.18096858 187.4
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.