CID 4254032

7-(4-chlorobenzyl)-8-[(dibenzylamino)methyl]-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C29H28ClN5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN(CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=C(C=C5)Cl
InChI
InChI=1S/C29H28ClN5O2/c1-32-27-26(28(36)33(2)29(32)37)35(19-23-13-15-24(30)16-14-23)25(31-27)20-34(17-21-9-5-3-6-10-21)18-22-11-7-4-8-12-22/h3-16H,17-20H2,1-2H3
InChIKey
WNEMRMSZWZFTBJ-UHFFFAOYSA-N
Compound name
7-[(4-chlorophenyl)methyl]-8-[(dibenzylamino)methyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.1932 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.20048 227.1
[M+Na]+ 536.18242 246.9
[M+NH4]+ 531.22702 233.3
[M+K]+ 552.15636 237.6
[M-H]- 512.18592 235.2
[M+Na-2H]- 534.16787 238.2
[M]+ 513.19265 232.8
[M]- 513.19375 232.8
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.