CID 171356

54549-27-8

Structural Information

Molecular Formula

C₂₂H₄₄O₆

SMILES

CCCCCCCCCCCCCCCCOC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

InChI

InChI=1S/C22H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-22-21(26)20(25)19(24)18(17-23)28-22/h18-26H,2-17H2,1H3/t18-,19-,20+,21-,22?/m1/s1

InChIKey

PAEMERHSTIDLSE-VEIQOZLZSA-N

Compound name

(3R,4S,5S,6R)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 1929
Patents: 404.31378 Da
Monoisotopic Mass: 5.7
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]+	405.321056	205.2
[M+Na]+	427.302998	205.3
[M-H]-	403.306504	201.4
[M+NH4]+	422.347603	212.5
[M+K]+	443.276938	202.0
[M+H-H2O]+	387.311040	197.7
[M+HCOO]-	449.311981	215.1
[M+CH3COO]-	463.327631	219.0
[M+Na-2H]-	425.288446	200.4
[M]+	404.31323142	209.0
[M]-	404.31432858	209.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe