CID 6441802

Isopropyl ricinoleate

Structural Information

Molecular Formula

C₂₁H₄₀O₃

SMILES

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

InChI

InChI=1S/C21H40O3/c1-4-5-6-13-16-20(22)17-14-11-9-7-8-10-12-15-18-21(23)24-19(2)3/h11,14,19-20,22H,4-10,12-13,15-18H2,1-3H3/b14-11-/t20-/m1/s1

InChIKey

SDYPTODXHIAHDF-ACQXMXPUSA-N

Compound name

propan-2-yl (Z,12R)-12-hydroxyoctadec-9-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 500
Patents: 340.29776 Da
Monoisotopic Mass: 6.9
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]+	341.305036	195.6
[M+Na]+	363.286978	196.2
[M-H]-	339.290484	191.9
[M+NH4]+	358.331583	208.5
[M+K]+	379.260918	192.8
[M+H-H2O]+	323.295020	188.6
[M+HCOO]-	385.295961	211.1
[M+CH3COO]-	399.311611	214.7
[M+Na-2H]-	361.272426	190.4
[M]+	340.29721142	201.5
[M]-	340.29830858	201.5

Literature stripe

literature stripe

Patent stripe

patents stripe