CID 9818312

9,10-epoxy-18-hydroxyoctadecanoic acid

Structural Information

Molecular Formula

C₁₈H₃₄O₄

SMILES

C(CCCCO)CCCC1C(O1)CCCCCCCC(=O)O

InChI

InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)

InChIKey

ITTPZDMHCNGAGQ-UHFFFAOYSA-N

Compound name

8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 8
References: 193
Patents: 314.2457 Da
Monoisotopic Mass: 4.5
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]+	315.25298	175.2
[M+Na]+	337.23492	183.7
[M+NH4]+	332.27952	180.4
[M+K]+	353.20886	179.7
[M-H]-	313.23842	181.6
[M+Na-2H]-	335.22037	177.5
[M]+	314.24515	179.0
[M]-	314.24625	179.0

Literature stripe

literature stripe

Patent stripe

patents stripe