CID 6444274

Appenolide c

Structural Information

Molecular Formula

C₁₄H₂₂O₃

SMILES

CCC(CCCC/C=C/C1=C(C(=O)OC1)C)O

InChI

InChI=1S/C14H22O3/c1-3-13(15)9-7-5-4-6-8-12-10-17-14(16)11(12)2/h6,8,13,15H,3-5,7,9-10H2,1-2H3/b8-6+

InChIKey

KUWMUXMJJXXEDL-SOFGYWHQSA-N

Compound name

3-[(E)-7-hydroxynon-1-enyl]-4-methyl-2H-furan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 238.15689 Da
Monoisotopic Mass: 2.6
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]+	239.16417	158.6
[M+Na]+	261.14611	164.6
[M-H]-	237.14961	160.9
[M+NH4]+	256.19071	176.4
[M+K]+	277.12005	162.5
[M+H-H2O]+	221.15415	153.2
[M+HCOO]-	283.15509	178.4
[M+CH3COO]-	297.17074	191.0
[M+Na-2H]-	259.13156	158.9
[M]+	238.15634	161.3
[M]-	238.15744	161.3

Literature stripe

literature stripe

Patent stripe

patents stripe