CID 6474824

Chembl19523

Structural Information

Molecular Formula
C20H16N4
SMILES
C1=CC=C(C=C1)CN2C=NC3=C(N=CN=C32)/C=C/C4=CC=CC=C4
InChI
InChI=1S/C20H16N4/c1-3-7-16(8-4-1)11-12-18-19-20(22-14-21-18)24(15-23-19)13-17-9-5-2-6-10-17/h1-12,14-15H,13H2/b12-11+
InChIKey
NDKVGJBQQCKPCR-VAWYXSNFSA-N
Compound name
9-benzyl-6-[(E)-2-phenylethenyl]purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

312.13748 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.14476 175.3
[M+Na]+ 335.12670 185.1
[M-H]- 311.13020 180.7
[M+NH4]+ 330.17130 186.5
[M+K]+ 351.10064 176.5
[M+H-H2O]+ 295.13474 163.1
[M+HCOO]- 357.13568 195.3
[M+CH3COO]- 371.15133 185.6
[M+Na-2H]- 333.11215 181.7
[M]+ 312.13693 176.3
[M]- 312.13803 176.3
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.