CID 6442185

Falcarinolone

Structural Information

Molecular Formula

C₁₇H₂₂O₂

SMILES

CCCCCCC/C=C\C(C#CC#CC(=O)C=C)O

InChI

InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,17,19H,2-3,5-9H2,1H3/b14-10-

InChIKey

STNWZOBISHHDCD-UVTDQMKNSA-N

Compound name

(9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 28
Patents: 258.162 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]+	259.16928	169.3
[M+Na]+	281.15122	176.9
[M-H]-	257.15472	168.7
[M+NH4]+	276.19582	180.1
[M+K]+	297.12516	171.8
[M+H-H2O]+	241.15926	155.6
[M+HCOO]-	303.16020	176.0
[M+CH3COO]-	317.17585	216.8
[M+Na-2H]-	279.13667	166.8
[M]+	258.16145	162.1
[M]-	258.16255	162.1

Literature stripe

literature stripe

Patent stripe

patents stripe