CID 664446

476480-09-8

Structural Information

Molecular Formula
C23H25N5O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C23H25N5O2/c1-26-20-19(21(29)25-23(26)30)28(22(24-20)27-13-6-2-3-7-14-27)15-17-11-8-10-16-9-4-5-12-18(16)17/h4-5,8-12H,2-3,6-7,13-15H2,1H3,(H,25,29,30)
InChIKey
CESMWOZTTPHJPX-UHFFFAOYSA-N
Compound name
8-(azepan-1-yl)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

403.20084 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.20812 203.4
[M+Na]+ 426.19006 212.9
[M-H]- 402.19356 209.1
[M+NH4]+ 421.23466 210.2
[M+K]+ 442.16400 207.7
[M+H-H2O]+ 386.19810 190.4
[M+HCOO]- 448.19904 215.4
[M+CH3COO]- 462.21469 210.7
[M+Na-2H]- 424.17551 203.9
[M]+ 403.20029 199.9
[M]- 403.20139 199.9
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.