CID 986001

3-methyl-8-(4-methylpiperazin-1-yl)-7-phenethyl-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula
C19H24N6O2
SMILES
CN1CCN(CC1)C2=NC3=C(N2CCC4=CC=CC=C4)C(=O)NC(=O)N3C
InChI
InChI=1S/C19H24N6O2/c1-22-10-12-24(13-11-22)18-20-16-15(17(26)21-19(27)23(16)2)25(18)9-8-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,21,26,27)
InChIKey
PRFTXSUSQWVWJE-UHFFFAOYSA-N
Compound name
3-methyl-8-(4-methylpiperazin-1-yl)-7-(2-phenylethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.19608 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.203356 193.7
[M+Na]+ 391.185298 203.8
[M-H]- 367.188804 195.9
[M+NH4]+ 386.229903 199.9
[M+K]+ 407.159238 195.3
[M+H-H2O]+ 351.193340 181.2
[M+HCOO]- 413.194281 205.9
[M+CH3COO]- 427.209931 201.4
[M+Na-2H]- 389.170746 193.7
[M]+ 368.19553142 193.3
[M]- 368.19662858 193.3
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.