CID 31868

Methyl 13-hydroxyoctadeca-9,11-dienoate

Structural Information

Molecular Formula

C₁₉H₃₄O₃

SMILES

CCCCCC(C=CC=CCCCCCCCC(=O)OC)O

InChI

InChI=1S/C19H34O3/c1-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19(21)22-2/h8,10,13,16,18,20H,3-7,9,11-12,14-15,17H2,1-2H3

InChIKey

ZVMLLPSSQZSZOA-UHFFFAOYSA-N

Compound name

methyl 13-hydroxyoctadeca-9,11-dienoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 6
Patents: 310.2508 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]+	311.258076	184.6
[M+Na]+	333.240018	186.6
[M-H]-	309.243524	181.3
[M+NH4]+	328.284623	198.8
[M+K]+	349.213958	182.6
[M+H-H2O]+	293.248060	178.0
[M+HCOO]-	355.249001	202.0
[M+CH3COO]-	369.264651	206.5
[M+Na-2H]-	331.225466	181.8
[M]+	310.25025142	189.6
[M]-	310.25134858	189.6

Literature stripe

literature stripe

Patent stripe

patents stripe