CID 85739746

7,9-octacosanediol

Structural Information

Molecular Formula

C₂₈H₅₈O₂

SMILES

CCCCCCCCCCCCCCCCCCCC(CC(CCCCCC)O)O

InChI

InChI=1S/C28H58O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-28(30)26-27(29)24-22-8-6-4-2/h27-30H,3-26H2,1-2H3

InChIKey

UQSRQSQPEYAPQO-UHFFFAOYSA-N

Compound name

octacosane-7,9-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 426.4437 Da
Monoisotopic Mass: 12.1
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	225.7
[M+Na]+	449.43292	222.4
[M-H]-	425.43642	219.0
[M+NH4]+	444.47752	222.2
[M+K]+	465.40686	216.6
[M+H-H2O]+	409.44096	217.5
[M+HCOO]-	471.44190	230.4
[M+CH3COO]-	485.45755	232.8
[M+Na-2H]-	447.41837	217.5
[M]+	426.44315	233.0
[M]-	426.44425	233.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.