CID 45360076

Avocadene 4-acetate

Structural Information

Molecular Formula

C₁₉H₃₆O₄

SMILES

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

InChI

InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(23-17(2)21)15-18(22)16-20/h3,18-20,22H,1,4-16H2,2H3

InChIKey

MFLWBVVCOWPUBA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 328.26135 Da
Monoisotopic Mass: 5.4
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]+	329.268626	189.3
[M+Na]+	351.250568	190.1
[M-H]-	327.254074	184.5
[M+NH4]+	346.295173	201.8
[M+K]+	367.224508	186.9
[M+H-H2O]+	311.258610	182.7
[M+HCOO]-	373.259551	204.2
[M+CH3COO]-	387.275201	208.9
[M+Na-2H]-	349.236016	184.8
[M]+	328.26080142	194.0
[M]-	328.26189858	194.0

Literature stripe

literature stripe

Patent stripe

patents stripe