CID 54082727

1,28-octacosanediol

Structural Information

Molecular Formula

C₂₈H₅₈O₂

SMILES

C(CCCCCCCCCCCCCCO)CCCCCCCCCCCCCO

InChI

InChI=1S/C28H58O2/c29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30/h29-30H,1-28H2

InChIKey

MOGIDESHHYPDTP-UHFFFAOYSA-N

Compound name

octacosane-1,28-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 65
Patents: 426.4437 Da
Monoisotopic Mass: 12.2
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]+	427.450976	222.8
[M+Na]+	449.432918	219.8
[M-H]-	425.436424	215.8
[M+NH4]+	444.477523	220.4
[M+K]+	465.406858	213.1
[M+H-H2O]+	409.440960	214.3
[M+HCOO]-	471.441901	236.4
[M+CH3COO]-	485.457551	231.4
[M+Na-2H]-	447.418366	217.3
[M]+	426.44315142	231.4
[M]-	426.44424858	231.4

Literature stripe

literature stripe

Patent stripe

patents stripe