CID 4035680

7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[(3-methoxypropyl)amino]-3-methyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C19H24ClN5O5
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCCOC)CC(COC3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C19H24ClN5O5/c1-24-16-15(17(27)23-19(24)28)25(18(22-16)21-8-3-9-29-2)10-13(26)11-30-14-6-4-12(20)5-7-14/h4-7,13,26H,3,8-11H2,1-2H3,(H,21,22)(H,23,27,28)
InChIKey
KHXVMMTWQMOXMV-UHFFFAOYSA-N
Compound name
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

437.1466 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.15388 201.4
[M+Na]+ 460.13582 214.0
[M+NH4]+ 455.18042 204.2
[M+K]+ 476.10976 210.5
[M-H]- 436.13932 201.0
[M+Na-2H]- 458.12127 204.5
[M]+ 437.14605 202.9
[M]- 437.14715 202.9
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.