CID 467627

9-benzyl-2-phenyl-6-(2-phenylethynyl)purine

Structural Information

Molecular Formula
C26H18N4
SMILES
C1=CC=C(C=C1)CN2C=NC3=C(N=C(N=C32)C4=CC=CC=C4)C#CC5=CC=CC=C5
InChI
InChI=1S/C26H18N4/c1-4-10-20(11-5-1)16-17-23-24-26(29-25(28-23)22-14-8-3-9-15-22)30(19-27-24)18-21-12-6-2-7-13-21/h1-15,19H,18H2
InChIKey
UUOSPTBOVPDMSB-UHFFFAOYSA-N
Compound name
9-benzyl-2-phenyl-6-(2-phenylethynyl)purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

386.15314 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.16042 198.4
[M+Na]+ 409.14236 209.5
[M-H]- 385.14586 201.1
[M+NH4]+ 404.18696 203.9
[M+K]+ 425.11630 195.4
[M+H-H2O]+ 369.15040 178.0
[M+HCOO]- 431.15134 210.4
[M+CH3COO]- 445.16699 204.4
[M+Na-2H]- 407.12781 200.1
[M]+ 386.15259 192.0
[M]- 386.15369 192.0
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.