CID 5364432

Methyl vaccenate

Structural Information

Molecular Formula

C₁₉H₃₆O₂

SMILES

CCCCCC/C=C/CCCCCCCCCC(=O)OC

InChI

InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h8-9H,3-7,10-18H2,1-2H3/b9-8+

InChIKey

PVVODBCDJBGMJL-CMDGGOBGSA-N

Compound name

methyl (E)-octadec-11-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 248
Patents: 296.27155 Da
Monoisotopic Mass: 7.6
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]+	297.278826	182.1
[M+Na]+	319.260768	184.5
[M-H]-	295.264274	180.2
[M+NH4]+	314.305373	197.7
[M+K]+	335.234708	181.1
[M+H-H2O]+	279.268810	175.3
[M+HCOO]-	341.269751	201.6
[M+CH3COO]-	355.285401	208.0
[M+Na-2H]-	317.246216	181.1
[M]+	296.27100142	189.1
[M]-	296.27209858	189.1

Literature stripe

literature stripe

Patent stripe

patents stripe