CID 3817239

843633-55-6

Structural Information

Molecular Formula
C27H27N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN(C)CC3=CC=CC=C3)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C27H27N5O2/c1-29(16-19-10-5-4-6-11-19)18-23-28-25-24(26(33)31(3)27(34)30(25)2)32(23)17-21-14-9-13-20-12-7-8-15-22(20)21/h4-15H,16-18H2,1-3H3
InChIKey
FJMFNXKYYQOKPK-UHFFFAOYSA-N
Compound name
8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.21646 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.22374 213.1
[M+Na]+ 476.20568 231.5
[M+NH4]+ 471.25028 219.5
[M+K]+ 492.17962 223.6
[M-H]- 452.20918 219.5
[M+Na-2H]- 474.19113 222.1
[M]+ 453.21591 217.8
[M]- 453.21701 217.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.