CID 986008

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

Structural Information

Molecular Formula
C19H24N6O2
SMILES
CN1CCN(CC1)C2=NC3=C(N2CC4=CC=CC=C4)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C19H24N6O2/c1-21-9-11-24(12-10-21)18-20-16-15(17(26)23(3)19(27)22(16)2)25(18)13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3
InChIKey
ISDKKYJXEQVHOW-UHFFFAOYSA-N
Compound name
7-benzyl-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

368.19608 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.20336 194.7
[M+Na]+ 391.18530 206.1
[M-H]- 367.18880 198.4
[M+NH4]+ 386.22990 201.8
[M+K]+ 407.15924 198.2
[M+H-H2O]+ 351.19334 182.1
[M+HCOO]- 413.19428 208.2
[M+CH3COO]- 427.20993 203.3
[M+Na-2H]- 389.17075 194.2
[M]+ 368.19553 196.3
[M]- 368.19663 196.3
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.