CID 643684

Ricinoleic acid

Structural Information

Molecular Formula

C₁₈H₃₄O₃

SMILES

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

InChI

InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1

InChIKey

WBHHMMIMDMUBKC-QJWNTBNXSA-N

Compound name

(Z,12R)-12-hydroxyoctadec-9-enoic acid

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 302
References: 92076
Patents: 298.2508 Da
Monoisotopic Mass: 5.7
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]+	299.258076	181.8
[M+Na]+	321.240018	183.3
[M-H]-	297.243524	177.1
[M+NH4]+	316.284623	195.6
[M+K]+	337.213958	179.3
[M+H-H2O]+	281.248060	175.4
[M+HCOO]-	343.249001	197.7
[M+CH3COO]-	357.264651	203.1
[M+Na-2H]-	319.225466	178.9
[M]+	298.25025142	185.3
[M]-	298.25134858	185.3

Literature stripe

literature stripe

Patent stripe

patents stripe