CID 662551

843626-88-0

Structural Information

Molecular Formula
C23H24ClN5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN(C)CC3=CC=CC=C3)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H24ClN5O2/c1-26(13-16-7-5-4-6-8-16)15-19-25-21-20(22(30)28(3)23(31)27(21)2)29(19)14-17-9-11-18(24)12-10-17/h4-12H,13-15H2,1-3H3
InChIKey
DDKWDZYKZQISSS-UHFFFAOYSA-N
Compound name
8-[[benzyl(methyl)amino]methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

437.16187 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.16915 207.6
[M+Na]+ 460.15109 219.8
[M-H]- 436.15459 215.6
[M+NH4]+ 455.19569 216.0
[M+K]+ 476.12503 211.7
[M+H-H2O]+ 420.15913 195.2
[M+HCOO]- 482.16007 223.6
[M+CH3COO]- 496.17572 217.3
[M+Na-2H]- 458.13654 208.2
[M]+ 437.16132 216.6
[M]- 437.16242 216.6
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.