CID 520529

1,18-octadecanediol

Structural Information

Molecular Formula

C₁₈H₃₈O₂

SMILES

C(CCCCCCCCCO)CCCCCCCCO

InChI

InChI=1S/C18H38O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h19-20H,1-18H2

InChIKey

LUUFSCNUZAYHAT-UHFFFAOYSA-N

Compound name

octadecane-1,18-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 8668
Patents: 286.28717 Da
Monoisotopic Mass: 6.8
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]+	287.29445	180.1
[M+Na]+	309.27639	181.4
[M-H]-	285.27989	175.2
[M+NH4]+	304.32099	194.7
[M+K]+	325.25033	177.2
[M+H-H2O]+	269.28443	173.6
[M+HCOO]-	331.28537	197.4
[M+CH3COO]-	345.30102	201.9
[M+Na-2H]-	307.26184	179.8
[M]+	286.28662	185.0
[M]-	286.28772	185.0

Literature stripe

literature stripe

Patent stripe

patents stripe