CID 135459821

Schembl9583365

Structural Information

Molecular Formula

C₁₃H₁₉N₅O₅

SMILES

CCCC(=O)OCC(CO)OCN1C=NC2=C1N=C(NC2=O)N

InChI

InChI=1S/C13H19N5O5/c1-2-3-9(20)22-5-8(4-19)23-7-18-6-15-10-11(18)16-13(14)17-12(10)21/h6,8,19H,2-5,7H2,1H3,(H3,14,16,17,21)

InChIKey

AMKUTPHMQNEMEW-UHFFFAOYSA-N

Compound name

[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 325.1386 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]+	326.14588	172.1
[M+Na]+	348.12782	180.2
[M-H]-	324.13132	169.2
[M+NH4]+	343.17242	181.8
[M+K]+	364.10176	176.9
[M+H-H2O]+	308.13586	163.2
[M+HCOO]-	370.13680	188.8
[M+CH3COO]-	384.15245	205.1
[M+Na-2H]-	346.11327	174.3
[M]+	325.13805	176.5
[M]-	325.13915	176.5

Literature stripe

literature stripe

Patent stripe

patents stripe