CID 5354133

Methyl ricinoleate

Structural Information

Molecular Formula

C₁₉H₃₆O₃

SMILES

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

InChI

InChI=1S/C19H36O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h10,13,18,20H,3-9,11-12,14-17H2,1-2H3/b13-10-/t18-/m1/s1

InChIKey

XKGDWZQXVZSXAO-ADYSOMBNSA-N

Compound name

methyl (Z,12R)-12-hydroxyoctadec-9-enoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 24
References: 3792
Patents: 312.26645 Da
Monoisotopic Mass: 6.1
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]+	313.273726	186.1
[M+Na]+	335.255668	187.8
[M-H]-	311.259174	182.8
[M+NH4]+	330.300273	200.2
[M+K]+	351.229608	184.4
[M+H-H2O]+	295.263710	179.4
[M+HCOO]-	357.264651	203.3
[M+CH3COO]-	371.280301	208.0
[M+Na-2H]-	333.241116	183.3
[M]+	312.26590142	191.9
[M]-	312.26699858	191.9

Literature stripe

literature stripe

Patent stripe

patents stripe