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

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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 195.1
[M+Na]+ 426.13032 212.2
[M+NH4]+ 421.17492 200.5
[M+K]+ 442.10426 206.6
[M-H]- 402.13382 199.4
[M+Na-2H]- 424.11577 200.9
[M]+ 403.14055 199.1
[M]- 403.14165 199.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.