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]+ 369.203356 194.7
[M+Na]+ 391.185298 206.1
[M-H]- 367.188804 198.4
[M+NH4]+ 386.229903 201.8
[M+K]+ 407.159238 198.2
[M+H-H2O]+ 351.193340 182.1
[M+HCOO]- 413.194281 208.2
[M+CH3COO]- 427.209931 203.3
[M+Na-2H]- 389.170746 194.2
[M]+ 368.19553142 196.3
[M]- 368.19662858 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.