CID 158573

Avocadene

Structural Information

Molecular Formula

C₁₇H₃₄O₃

SMILES

C=CCCCCCCCCCCCC(CC(CO)O)O

InChI

InChI=1S/C17H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)14-17(20)15-18/h2,16-20H,1,3-15H2

InChIKey

DFEHQWFIOMAGBM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 7
References: 149
Patents: 286.2508 Da
Monoisotopic Mass: 4.8
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]+	287.25808	176.6
[M+Na]+	309.24002	182.1
[M+NH4]+	304.28462	180.7
[M+K]+	325.21396	176.6
[M-H]-	285.24352	172.9
[M+Na-2H]-	307.22547	174.7
[M]+	286.25025	175.7
[M]-	286.25135	175.7

Literature stripe

literature stripe

Patent stripe

patents stripe