CID 49767748

2-amino-9-[(2r,4r)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1-methyl-purin-6-one

Structural Information

Molecular Formula

C₁₀H₁₃N₅O₄

SMILES

CN1C(=O)C2=C(N=C1N)N(C=N2)[C@H]3CO[C@H](O3)CO

InChI

InChI=1S/C10H13N5O4/c1-14-9(17)7-8(13-10(14)11)15(4-12-7)5-3-18-6(2-16)19-5/h4-6,16H,2-3H2,1H3,(H2,11,13)/t5-,6-/m1/s1

InChIKey

DBKBFPLLJDDHOJ-PHDIDXHHSA-N

Compound name

2-amino-9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1-methylpurin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 267.09674 Da
Monoisotopic Mass: -1.9
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]+	268.104016	157.9
[M+Na]+	290.085958	169.6
[M-H]-	266.089464	161.8
[M+NH4]+	285.130563	170.3
[M+K]+	306.059898	168.0
[M+H-H2O]+	250.094000	150.1
[M+HCOO]-	312.094941	176.0
[M+CH3COO]-	326.110591	170.1
[M+Na-2H]-	288.071406	160.4
[M]+	267.09619142	161.4
[M]-	267.09728858	161.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.