CID 109202

Calcium 12-(acetoxy)octadecanoate

Structural Information

Molecular Formula

C₂₀H₃₈O₄

SMILES

CCCCCCC(CCCCCCCCCCC(=O)O)OC(=O)C

InChI

InChI=1S/C20H38O4/c1-3-4-5-12-15-19(24-18(2)21)16-13-10-8-6-7-9-11-14-17-20(22)23/h19H,3-17H2,1-2H3,(H,22,23)

InChIKey

KWUXACZIGUKKOV-UHFFFAOYSA-N

Compound name

12-acetyloxyoctadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 92
Patents: 342.277 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]+	343.28428	190.4
[M+Na]+	365.26622	195.7
[M+NH4]+	360.31082	193.8
[M+K]+	381.24016	190.2
[M-H]-	341.26972	186.7
[M+Na-2H]-	363.25167	188.2
[M]+	342.27645	189.5
[M]-	342.27755	189.5

Literature stripe

literature stripe

Patent stripe

patents stripe