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]+ 383.219006 198.8
[M+Na]+ 405.200948 209.8
[M-H]- 381.204454 202.4
[M+NH4]+ 400.245553 205.4
[M+K]+ 421.174888 201.8
[M+H-H2O]+ 365.208990 186.0
[M+HCOO]- 427.209931 212.0
[M+CH3COO]- 441.225581 207.0
[M+Na-2H]- 403.186396 197.8
[M]+ 382.21118142 200.8
[M]- 382.21227858 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.