CID 14138808

(x)-2-heptanol glucoside

Structural Information

Molecular Formula

C₁₃H₂₆O₆

SMILES

CCCCCC(C)OC1C(C(C(C(O1)CO)O)O)O

InChI

InChI=1S/C13H26O6/c1-3-4-5-6-8(2)18-13-12(17)11(16)10(15)9(7-14)19-13/h8-17H,3-7H2,1-2H3

InChIKey

NZLSMMMVSHTELV-UHFFFAOYSA-N

Compound name

2-heptan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 278.17294 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]+	279.180216	166.4
[M+Na]+	301.162158	170.2
[M-H]-	277.165664	164.4
[M+NH4]+	296.206763	178.8
[M+K]+	317.136098	169.3
[M+H-H2O]+	261.170200	160.7
[M+HCOO]-	323.171141	178.3
[M+CH3COO]-	337.186791	193.3
[M+Na-2H]-	299.147606	164.8
[M]+	278.17239142	166.3
[M]-	278.17348858	166.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.