CID 663989

309938-17-8

Structural Information

Molecular Formula
C23H26N6O2
SMILES
CN1CCN(CC1)C2=NC3=C(N2CC4=CC=CC5=CC=CC=C54)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C23H26N6O2/c1-25-11-13-28(14-12-25)22-24-20-19(21(30)27(3)23(31)26(20)2)29(22)15-17-9-6-8-16-7-4-5-10-18(16)17/h4-10H,11-15H2,1-3H3
InChIKey
YSVXFXZYWCRMNK-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

418.21173 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.21901 210.3
[M+Na]+ 441.20095 221.7
[M-H]- 417.20445 214.8
[M+NH4]+ 436.24555 216.1
[M+K]+ 457.17489 212.5
[M+H-H2O]+ 401.20899 196.7
[M+HCOO]- 463.20993 221.8
[M+CH3COO]- 477.22558 217.7
[M+Na-2H]- 439.18640 209.5
[M]+ 418.21118 212.1
[M]- 418.21228 212.1
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.