CID 101995352

1,9-octacosanediol

Structural Information

Molecular Formula

C₂₈H₅₈O₂

SMILES

CCCCCCCCCCCCCCCCCCCC(CCCCCCCCO)O

InChI

InChI=1S/C28H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28(30)26-23-20-17-18-21-24-27-29/h28-30H,2-27H2,1H3

InChIKey

MTWCAGHCNATHOT-UHFFFAOYSA-N

Compound name

octacosane-1,9-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 426.4437 Da
Monoisotopic Mass: 11.9
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	224.4
[M+Na]+	449.432918	221.3
[M-H]-	425.436424	217.6
[M+NH4]+	444.477523	221.3
[M+K]+	465.406858	215.0
[M+H-H2O]+	409.440960	216.1
[M+HCOO]-	471.441901	233.4
[M+CH3COO]-	485.457551	232.1
[M+Na-2H]-	447.418366	217.6
[M]+	426.44315142	232.4
[M]-	426.44424858	232.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.