CID 978612

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

Structural Information

Molecular Formula
C20H26N6O2
SMILES
CN1CCN(CC1)C2=NC3=C(N2CCCC4=CC=CC=C4)C(=O)NC(=O)N3C
InChI
InChI=1S/C20H26N6O2/c1-23-11-13-25(14-12-23)19-21-17-16(18(27)22-20(28)24(17)2)26(19)10-6-9-15-7-4-3-5-8-15/h3-5,7-8H,6,9-14H2,1-2H3,(H,22,27,28)
InChIKey
LRWILLAGMAMTBU-UHFFFAOYSA-N
Compound name
3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-phenylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.21173 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.21901 194.9
[M+Na]+ 405.20095 209.9
[M+NH4]+ 400.24555 199.3
[M+K]+ 421.17489 204.5
[M-H]- 381.20445 196.9
[M+Na-2H]- 403.18640 200.5
[M]+ 382.21118 197.4
[M]- 382.21228 197.4
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.