CID 3024829

Octacosane-1,2-diol

Structural Information

Molecular Formula

C₂₈H₅₈O₂

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCC(CO)O

InChI

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

InChIKey

HEEAULSOEVDNKQ-UHFFFAOYSA-N

Compound name

octacosane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 169
Patents: 426.4437 Da
Monoisotopic Mass: 12.6
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]+	427.45098	224.4
[M+Na]+	449.43292	221.3
[M-H]-	425.43642	217.6
[M+NH4]+	444.47752	221.3
[M+K]+	465.40686	215.0
[M+H-H2O]+	409.44096	216.1
[M+HCOO]-	471.44190	233.4
[M+CH3COO]-	485.45755	232.1
[M+Na-2H]-	447.41837	217.6
[M]+	426.44315	232.4
[M]-	426.44425	232.4

Literature stripe

literature stripe

Patent stripe

patents stripe