CID 9593184

Benzaldehyde [3-methyl-2,6-dioxo-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1h-purin-8-yl]hydrazone

Structural Information

Molecular Formula
C21H20N6O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N/N=C/C3=CC=CC=C3)CCC4=CC=CC=C4
InChI
InChI=1S/C21H20N6O2/c1-26-18-17(19(28)24-21(26)29)27(13-12-15-8-4-2-5-9-15)20(23-18)25-22-14-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,23,25)(H,24,28,29)/b22-14+
InChIKey
IJOMPQMVIXTQDQ-HYARGMPZSA-N
Compound name
8-[(2E)-2-benzylidenehydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.16476 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.17204 192.7
[M+Na]+ 411.15398 202.9
[M-H]- 387.15748 199.5
[M+NH4]+ 406.19858 200.8
[M+K]+ 427.12792 194.5
[M+H-H2O]+ 371.16202 180.5
[M+HCOO]- 433.16296 215.1
[M+CH3COO]- 447.17861 202.3
[M+Na-2H]- 409.13943 198.3
[M]+ 388.16421 195.6
[M]- 388.16531 195.6
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.