CID 219669

141-24-2

Structural Information

Molecular Formula

C₁₉H₃₆O₃

SMILES

CCCCCC[C@H](CC=CCCCCCCCC(=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/t18-/m1/s1

InChIKey

XKGDWZQXVZSXAO-GOSISDBHSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 34
References: 3508
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]+	313.27373	183.8
[M+Na]+	335.25567	190.2
[M+NH4]+	330.30027	188.1
[M+K]+	351.22961	183.5
[M-H]-	311.25917	180.9
[M+Na-2H]-	333.24112	182.6
[M]+	312.26590	183.4
[M]-	312.26700	183.4

Literature stripe

literature stripe

Patent stripe

patents stripe