CID 45934094

Avenoleic acid

Structural Information

Molecular Formula

C₁₈H₃₂O₃

SMILES

CCC[C@H](C/C=C\C/C=C\CCCCCCCC(=O)O)O

InChI

InChI=1S/C18H32O3/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h4,6,10,12,17,19H,2-3,5,7-9,11,13-16H2,1H3,(H,20,21)/b6-4-,12-10-/t17-/m1/s1

InChIKey

MZQXAWAWDWCIKG-SPSBLGDNSA-N

Compound name

(9Z,12Z,15R)-15-hydroxyoctadeca-9,12-dienoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 437
Patents: 296.23514 Da
Monoisotopic Mass: 5.1
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]+	297.242416	180.4
[M+Na]+	319.224358	182.3
[M-H]-	295.227864	175.8
[M+NH4]+	314.268963	194.3
[M+K]+	335.198298	177.6
[M+H-H2O]+	279.232400	174.1
[M+HCOO]-	341.233341	196.5
[M+CH3COO]-	355.248991	201.6
[M+Na-2H]-	317.209806	177.5
[M]+	296.23459142	183.1
[M]-	296.23568858	183.1

Literature stripe

literature stripe

Patent stripe

patents stripe