CID 978639

7-benzyl-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C20H26N6O2
SMILES
CN1CCN(CC1)CC2=NC3=C(N2CC4=CC=CC=C4)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C20H26N6O2/c1-22-9-11-25(12-10-22)14-16-21-18-17(19(27)24(3)20(28)23(18)2)26(16)13-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3
InChIKey
FFEYGYQUKGEVCC-UHFFFAOYSA-N
Compound name
7-benzyl-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.21173 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.21901 198.8
[M+Na]+ 405.20095 209.8
[M-H]- 381.20445 202.4
[M+NH4]+ 400.24555 205.4
[M+K]+ 421.17489 201.8
[M+H-H2O]+ 365.20899 186.0
[M+HCOO]- 427.20993 212.0
[M+CH3COO]- 441.22558 207.0
[M+Na-2H]- 403.18640 197.8
[M]+ 382.21118 200.8
[M]- 382.21228 200.8
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.