CID 1124814

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

Structural Information

Molecular Formula
C20H26N6O2
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2N4CCN(CC4)C)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C20H26N6O2/c1-14-5-7-15(8-6-14)13-26-16-17(23(3)20(28)24(4)18(16)27)21-19(26)25-11-9-22(2)10-12-25/h5-8H,9-13H2,1-4H3
InChIKey
GPRWVFCISPATTO-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.21173 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.21901 199.9
[M+Na]+ 405.20095 211.8
[M-H]- 381.20445 203.9
[M+NH4]+ 400.24555 206.7
[M+K]+ 421.17489 203.7
[M+H-H2O]+ 365.20899 187.5
[M+HCOO]- 427.20993 213.0
[M+CH3COO]- 441.22558 208.4
[M+Na-2H]- 403.18640 198.1
[M]+ 382.21118 202.3
[M]- 382.21228 202.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.