CID 6474522

Chembl279083

Structural Information

Molecular Formula
C24H22N4O
SMILES
CCOC(=C)C1=C2C(=NC(=N1)/C=C/C3=CC=CC=C3)N(C=N2)CC4=CC=CC=C4
InChI
InChI=1S/C24H22N4O/c1-3-29-18(2)22-23-24(28(17-25-23)16-20-12-8-5-9-13-20)27-21(26-22)15-14-19-10-6-4-7-11-19/h4-15,17H,2-3,16H2,1H3/b15-14+
InChIKey
VCXYOYUBBUGWRO-CCEZHUSRSA-N
Compound name
9-benzyl-6-(1-ethoxyethenyl)-2-[(E)-2-phenylethenyl]purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.17935 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.18663 196.1
[M+Na]+ 405.16857 204.6
[M-H]- 381.17207 201.4
[M+NH4]+ 400.21317 204.4
[M+K]+ 421.14251 195.8
[M+H-H2O]+ 365.17661 183.4
[M+HCOO]- 427.17755 214.0
[M+CH3COO]- 441.19320 204.7
[M+Na-2H]- 403.15402 198.6
[M]+ 382.17880 198.8
[M]- 382.17990 198.8
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.