CID 118798966

1955474-56-2

Structural Information

Molecular Formula

C₁₃H₁₆O₈

SMILES

C1OC2=C(O1)C(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C13H16O8/c14-4-8-9(15)10(16)11(17)13(21-8)20-7-3-1-2-6-12(7)19-5-18-6/h1-3,8-11,13-17H,4-5H2/t8-,9-,10+,11-,13-/m1/s1

InChIKey

UAWKWAYVZIKLGL-BZNQNGANSA-N

Compound name

(2S,3R,4S,5S,6R)-2-(1,3-benzodioxol-4-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 300.0845 Da
Monoisotopic Mass: -0.4
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]+	301.091776	162.3
[M+Na]+	323.073718	168.6
[M-H]-	299.077224	166.9
[M+NH4]+	318.118323	173.5
[M+K]+	339.047658	169.5
[M+H-H2O]+	283.081760	157.1
[M+HCOO]-	345.082701	174.3
[M+CH3COO]-	359.098351	193.7
[M+Na-2H]-	321.059166	165.5
[M]+	300.08395142	163.5
[M]-	300.08504858	163.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.