CID 113557

Heptyl d-glucoside

Structural Information

Molecular Formula

C₁₃H₂₆O₆

SMILES

CCCCCCCOC1C(C(C(C(O1)CO)O)O)O

InChI

InChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3

InChIKey

NIDYWHLDTIVRJT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 3472
Patents: 278.17294 Da
Monoisotopic Mass: 0.8
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]+	279.18022	166.0
[M+Na]+	301.16216	170.1
[M-H]-	277.16566	164.0
[M+NH4]+	296.20676	178.4
[M+K]+	317.13610	168.6
[M+H-H2O]+	261.17020	160.1
[M+HCOO]-	323.17114	178.9
[M+CH3COO]-	337.18679	192.3
[M+Na-2H]-	299.14761	165.7
[M]+	278.17239	166.5
[M]-	278.17349	166.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe