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]+ 355.18770 189.8
[M+Na]+ 377.16964 200.0
[M-H]- 353.17314 191.0
[M+NH4]+ 372.21424 196.0
[M+K]+ 393.14358 191.0
[M+H-H2O]+ 337.17768 178.0
[M+HCOO]- 399.17862 200.9
[M+CH3COO]- 413.19427 197.4
[M+Na-2H]- 375.15509 190.1
[M]+ 354.17987 187.4
[M]- 354.18097 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.