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 208.4
[M+Na]+ 440.20568 218.6
[M-H]- 416.20918 215.4
[M+NH4]+ 435.25028 215.4
[M+K]+ 456.17962 213.9
[M+H-H2O]+ 400.21372 195.0
[M+HCOO]- 462.21466 221.3
[M+CH3COO]- 476.23031 216.1
[M+Na-2H]- 438.19113 207.8
[M]+ 417.21591 207.0
[M]- 417.21701 207.0
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.