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]+ 404.208116 203.4
[M+Na]+ 426.190058 212.9
[M-H]- 402.193564 209.1
[M+NH4]+ 421.234663 210.2
[M+K]+ 442.163998 207.7
[M+H-H2O]+ 386.198100 190.4
[M+HCOO]- 448.199041 215.4
[M+CH3COO]- 462.214691 210.7
[M+Na-2H]- 424.175506 203.9
[M]+ 403.20029142 199.9
[M]- 403.20138858 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.