CID 6474828

Chembl275198

Structural Information

Molecular Formula
C22H18N4O
SMILES
CC(=O)C1=NC(=C2C(=N1)N(C=N2)CC3=CC=CC=C3)/C=C/C4=CC=CC=C4
InChI
InChI=1S/C22H18N4O/c1-16(27)21-24-19(13-12-17-8-4-2-5-9-17)20-22(25-21)26(15-23-20)14-18-10-6-3-7-11-18/h2-13,15H,14H2,1H3/b13-12+
InChIKey
BONPNTDDMHVIHD-OUKQBFOZSA-N
Compound name
1-[9-benzyl-6-[(E)-2-phenylethenyl]purin-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

354.14807 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.15535 187.3
[M+Na]+ 377.13729 196.8
[M-H]- 353.14079 193.0
[M+NH4]+ 372.18189 196.9
[M+K]+ 393.11123 188.4
[M+H-H2O]+ 337.14533 175.1
[M+HCOO]- 399.14627 206.0
[M+CH3COO]- 413.16192 196.9
[M+Na-2H]- 375.12274 190.9
[M]+ 354.14752 189.5
[M]- 354.14862 189.5
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.