CID 3153008

476482-09-4

Structural Information

Molecular Formula

C₁₇H₂₀ClN₅O₄

SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCOCCO)CC3=CC=CC=C3Cl

InChI

InChI=1S/C17H20ClN5O4/c1-22-14-13(15(25)21-17(22)26)23(10-11-4-2-3-5-12(11)18)16(20-14)19-6-8-27-9-7-24/h2-5,24H,6-10H2,1H3,(H,19,20)(H,21,25,26)

InChIKey

YFBQDNJMRMXDEH-UHFFFAOYSA-N

Compound name

7-[(2-chlorophenyl)methyl]-8-[2-(2-hydroxyethoxy)ethylamino]-3-methylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 393.1204 Da
Monoisotopic Mass: 1.1
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]+	394.127676	189.2
[M+Na]+	416.109618	200.6
[M-H]-	392.113124	190.4
[M+NH4]+	411.154223	197.7
[M+K]+	432.083558	193.0
[M+H-H2O]+	376.117660	179.6
[M+HCOO]-	438.118601	203.3
[M+CH3COO]-	452.134251	217.5
[M+Na-2H]-	414.095066	191.9
[M]+	393.11985142	196.4
[M]-	393.12094858	196.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.