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 199.1
[M+Na]+ 460.13582 208.8
[M-H]- 436.13932 200.2
[M+NH4]+ 455.18042 205.6
[M+K]+ 476.10976 202.4
[M+H-H2O]+ 420.14386 189.2
[M+HCOO]- 482.14480 211.7
[M+CH3COO]- 496.16045 226.5
[M+Na-2H]- 458.12127 200.1
[M]+ 437.14605 207.8
[M]- 437.14715 207.8
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.