CID 662238

476480-47-4

Structural Information

Molecular Formula
C24H27N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCCC3)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C24H27N5O2/c1-26-21-20(22(30)27(2)24(26)31)29(23(25-21)28-14-7-3-4-8-15-28)16-18-12-9-11-17-10-5-6-13-19(17)18/h5-6,9-13H,3-4,7-8,14-16H2,1-2H3
InChIKey
OVYGUOGQNYMHFO-UHFFFAOYSA-N
Compound name
8-(azepan-1-yl)-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

417.21646 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.22374 206.8
[M+Na]+ 440.20568 221.4
[M+NH4]+ 435.25028 212.2
[M+K]+ 456.17962 215.7
[M-H]- 416.20918 210.6
[M+Na-2H]- 438.19113 212.5
[M]+ 417.21591 210.1
[M]- 417.21701 210.1
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.