CID 3015189

Avocadyne

Structural Information

Molecular Formula

C₁₇H₃₂O₃

SMILES

C#CCCCCCCCCCCCC(CC(CO)O)O

InChI

InChI=1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)14-17(20)15-18/h1,16-20H,3-15H2

InChIKey

OHLQBKZXSJYBMK-UHFFFAOYSA-N

Compound name

heptadec-16-yne-1,2,4-triol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 12
References: 121
Patents: 284.23514 Da
Monoisotopic Mass: 4.3
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]+	285.24242	171.0
[M+Na]+	307.22436	174.9
[M-H]-	283.22786	165.4
[M+NH4]+	302.26896	183.2
[M+K]+	323.19830	170.8
[M+H-H2O]+	267.23240	159.4
[M+HCOO]-	329.23334	180.9
[M+CH3COO]-	343.24899	204.6
[M+Na-2H]-	305.20981	168.5
[M]+	284.23459	167.7
[M]-	284.23569	167.7

Literature stripe

literature stripe

Patent stripe

patents stripe