CID 44543288

Schembl4741765

Structural Information

Molecular Formula

C₁₈H₃₄O₃

SMILES

CCCCC/C=C/C(CCCCCCCCCC(=O)O)O

InChI

InChI=1S/C18H34O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h11,14,17,19H,2-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+

InChIKey

ONAMALXVRDKFRJ-SDNWHVSQSA-N

Compound name

(E)-11-hydroxyoctadec-12-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 298.2508 Da
Monoisotopic Mass: 5.8
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]+	299.25808	181.8
[M+Na]+	321.24002	183.3
[M-H]-	297.24352	177.1
[M+NH4]+	316.28462	195.6
[M+K]+	337.21396	179.3
[M+H-H2O]+	281.24806	175.4
[M+HCOO]-	343.24900	197.7
[M+CH3COO]-	357.26465	203.1
[M+Na-2H]-	319.22547	178.9
[M]+	298.25025	185.3
[M]-	298.25135	185.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe