CID 5354176

Methyl acetyl ricinoleate

Structural Information

Molecular Formula

C₂₁H₃₈O₄

SMILES

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

InChI

InChI=1S/C21H38O4/c1-4-5-6-13-16-20(25-19(2)22)17-14-11-9-7-8-10-12-15-18-21(23)24-3/h11,14,20H,4-10,12-13,15-18H2,1-3H3/b14-11-/t20-/m1/s1

InChIKey

CMOYPQWMTBSLJK-ACQXMXPUSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 165
Patents: 354.277 Da
Monoisotopic Mass: 6.6
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]+	355.28428	196.2
[M+Na]+	377.26622	197.6
[M-H]-	353.26972	194.0
[M+NH4]+	372.31082	202.9
[M+K]+	393.24016	195.0
[M+H-H2O]+	337.27426	189.0
[M+HCOO]-	399.27520	213.7
[M+CH3COO]-	413.29085	217.7
[M+Na-2H]-	375.25167	191.8
[M]+	354.27645	204.8
[M]-	354.27755	204.8

Literature stripe

literature stripe

Patent stripe

patents stripe