CID 154700082

Ns00117792

Structural Information

Molecular Formula

C₁₃H₁₄N₄O₄

SMILES

CN1C(=NC2=C1C(=O)N(C(=O)N2CC3=CC=CO3)C)CO

InChI

InChI=1S/C13H14N4O4/c1-15-9(7-18)14-11-10(15)12(19)16(2)13(20)17(11)6-8-4-3-5-21-8/h3-5,18H,6-7H2,1-2H3

InChIKey

XEQINVKPXLRNDE-UHFFFAOYSA-N

Compound name

3-(furan-2-ylmethyl)-8-(hydroxymethyl)-1,7-dimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 290.1015 Da
Monoisotopic Mass: -0.7
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]+	291.108776	163.3
[M+Na]+	313.090718	177.5
[M-H]-	289.094224	167.7
[M+NH4]+	308.135323	177.0
[M+K]+	329.064658	174.0
[M+H-H2O]+	273.098760	155.6
[M+HCOO]-	335.099701	183.9
[M+CH3COO]-	349.115351	176.4
[M+Na-2H]-	311.076166	165.5
[M]+	290.10095142	171.2
[M]-	290.10204858	171.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.