CID 131752499

3-hydroxy-4,6-heptadiyne-1-yl 1-glucoside

Structural Information

Molecular Formula

C₁₃H₁₈O₇

SMILES

C#CC#CC(CCOC1C(C(C(C(O1)CO)O)O)O)O

InChI

InChI=1S/C13H18O7/c1-2-3-4-8(15)5-6-19-13-12(18)11(17)10(16)9(7-14)20-13/h1,8-18H,5-7H2

InChIKey

JCEVIZQLLKDJRQ-UHFFFAOYSA-N

Compound name

2-(3-hydroxyhepta-4,6-diynoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 286.10526 Da
Monoisotopic Mass: -1.8
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]+	287.112536	163.3
[M+Na]+	309.094478	171.2
[M-H]-	285.097984	161.8
[M+NH4]+	304.139083	170.9
[M+K]+	325.068418	168.5
[M+H-H2O]+	269.102520	150.4
[M+HCOO]-	331.103461	165.6
[M+CH3COO]-	345.119111	213.6
[M+Na-2H]-	307.079926	161.1
[M]+	286.10471142	154.1
[M]-	286.10580858	154.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.