CID 463990

1,9-dibenzyl-6-(2-phenylethynyl)purin-2-one

Structural Information

Molecular Formula
C27H20N4O
SMILES
C1=CC=C(C=C1)CN2C=NC3=C(N(C(=O)N=C32)CC4=CC=CC=C4)C#CC5=CC=CC=C5
InChI
InChI=1S/C27H20N4O/c32-27-29-26-25(28-20-30(26)18-22-12-6-2-7-13-22)24(17-16-21-10-4-1-5-11-21)31(27)19-23-14-8-3-9-15-23/h1-15,20H,18-19H2
InChIKey
HKZCTOCPXOONCK-UHFFFAOYSA-N
Compound name
1,9-dibenzyl-6-(2-phenylethynyl)purin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.1637 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.17098 206.5
[M+Na]+ 439.15292 218.0
[M-H]- 415.15642 209.5
[M+NH4]+ 434.19752 211.0
[M+K]+ 455.12686 204.0
[M+H-H2O]+ 399.16096 186.0
[M+HCOO]- 461.16190 218.4
[M+CH3COO]- 475.17755 212.2
[M+Na-2H]- 437.13837 207.0
[M]+ 416.16315 201.3
[M]- 416.16425 201.3
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.