CID 6474524

Chembl19681

Structural Information

Molecular Formula
C26H20N4
SMILES
C1=CC=C(C=C1)CN2C=NC3=C(N=C(N=C32)/C=C/C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C26H20N4/c1-4-10-20(11-5-1)16-17-23-28-24(22-14-8-3-9-15-22)25-26(29-23)30(19-27-25)18-21-12-6-2-7-13-21/h1-17,19H,18H2/b17-16+
InChIKey
XDOSTMMYCPKMSP-WUKNDPDISA-N
Compound name
9-benzyl-6-phenyl-2-[(E)-2-phenylethenyl]purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.1688 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.17608 197.5
[M+Na]+ 411.15802 206.5
[M-H]- 387.16152 205.6
[M+NH4]+ 406.20262 204.9
[M+K]+ 427.13196 195.9
[M+H-H2O]+ 371.16606 183.4
[M+HCOO]- 433.16700 216.1
[M+CH3COO]- 447.18265 206.1
[M+Na-2H]- 409.14347 201.9
[M]+ 388.16825 197.7
[M]- 388.16935 197.7
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.