CID 71694412

Avocadyne 2-acetate

Structural Information

Molecular Formula

C₁₉H₃₄O₄

SMILES

CC(=O)OC(CC(CCCCCCCCCCCC#C)O)CO

InChI

InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)15-19(16-20)23-17(2)21/h1,18-20,22H,4-16H2,2H3

InChIKey

LQFANUWEWSJRJG-UHFFFAOYSA-N

Compound name

1,4-dihydroxyheptadec-16-yn-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 326.2457 Da
Monoisotopic Mass: 4.9
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]+	327.25298	178.2
[M+Na]+	349.23492	183.9
[M+NH4]+	344.27952	178.7
[M+K]+	365.20886	176.3
[M-H]-	325.23842	166.9
[M+Na-2H]-	347.22037	174.0
[M]+	326.24515	174.5
[M]-	326.24625	174.5

Literature stripe

literature stripe

Patent stripe

patents stripe