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]+ 369.20336 193.7
[M+Na]+ 391.18530 203.8
[M-H]- 367.18880 195.9
[M+NH4]+ 386.22990 199.9
[M+K]+ 407.15924 195.3
[M+H-H2O]+ 351.19334 181.2
[M+HCOO]- 413.19428 205.9
[M+CH3COO]- 427.20993 201.4
[M+Na-2H]- 389.17075 193.7
[M]+ 368.19553 193.3
[M]- 368.19663 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.