CID 12268267

Octacosanolide

Structural Information

Molecular Formula

C₂₈H₅₄O₂

SMILES

C1CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC1

InChI

InChI=1S/C28H54O2/c29-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-28/h1-27H2

InChIKey

JPCLSLDKJICTIX-UHFFFAOYSA-N

Compound name

oxacyclononacosan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 422.41238 Da
Monoisotopic Mass: 12.8
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]+	423.41966	205.2
[M+Na]+	445.40160	196.4
[M-H]-	421.40510	206.2
[M+NH4]+	440.44620	207.7
[M+K]+	461.37554	195.2
[M+H-H2O]+	405.40964	200.9
[M+HCOO]-	467.41058	208.1
[M+CH3COO]-	481.42623	205.9
[M+Na-2H]-	443.38705	197.0
[M]+	422.41183	181.3
[M]-	422.41293	181.3

Literature stripe

literature stripe

Patent stripe

patents stripe