CID 6436279

Appenolide a

Structural Information

Molecular Formula

C₁₄H₂₀O₃

SMILES

CC1=C(COC1=O)/C=C/CCCCCC(=O)C

InChI

InChI=1S/C14H20O3/c1-11(15)8-6-4-3-5-7-9-13-10-17-14(16)12(13)2/h7,9H,3-6,8,10H2,1-2H3/b9-7+

InChIKey

LYDASAJHAHFJTL-VQHVLOKHSA-N

Compound name

4-methyl-3-[(E)-8-oxonon-1-enyl]-2H-furan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 236.14125 Da
Monoisotopic Mass: 2.1
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]+	237.14853	156.3
[M+Na]+	259.13047	163.0
[M-H]-	235.13397	160.0
[M+NH4]+	254.17507	174.8
[M+K]+	275.10441	161.2
[M+H-H2O]+	219.13851	150.8
[M+HCOO]-	281.13945	177.8
[M+CH3COO]-	295.15510	192.8
[M+Na-2H]-	257.11592	157.1
[M]+	236.14070	160.2
[M]-	236.14180	160.2

Literature stripe

literature stripe

Patent stripe

patents stripe