CID 109202

68171-61-9

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

2
Annotation Hits: 0
References: 82
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]+	343.284276	193.5
[M+Na]+	365.266218	194.3
[M-H]-	341.269724	189.9
[M+NH4]+	360.310823	206.1
[M+K]+	381.240158	191.7
[M+H-H2O]+	325.274260	186.4
[M+HCOO]-	387.275201	209.5
[M+CH3COO]-	401.290851	214.3
[M+Na-2H]-	363.251666	188.9
[M]+	342.27645142	200.5
[M]-	342.27754858	200.5

Literature stripe

literature stripe

Patent stripe

patents stripe