CID 978615

7-(4-chlorobenzyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C19H22ClN5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN3CCOCC3)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C19H22ClN5O3/c1-22-17-16(18(26)23(2)19(22)27)25(11-13-3-5-14(20)6-4-13)15(21-17)12-24-7-9-28-10-8-24/h3-6H,7-12H2,1-2H3
InChIKey
AFGQVRSBUODAPP-UHFFFAOYSA-N
Compound name
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.1411 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.14838 198.5
[M+Na]+ 426.13032 210.4
[M-H]- 402.13382 203.8
[M+NH4]+ 421.17492 205.0
[M+K]+ 442.10426 203.6
[M+H-H2O]+ 386.13836 186.2
[M+HCOO]- 448.13930 207.9
[M+CH3COO]- 462.15495 207.4
[M+Na-2H]- 424.11577 197.8
[M]+ 403.14055 203.6
[M]- 403.14165 203.6
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.