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

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

1
Annotation Hits: 3
References: 2
Patents: 437.1466 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

Patent stripe