CID 13993176

Vulgarolide

Structural Information

Molecular Formula

C₁₅H₂₀O₅

SMILES

CC12CCC(OC1C3C(CCC(=O)C2)C(=C)C(=O)O3)O

InChI

InChI=1S/C15H20O5/c1-8-10-4-3-9(16)7-15(2)6-5-11(17)19-13(15)12(10)20-14(8)18/h10-13,17H,1,3-7H2,2H3

InChIKey

LBKCMFUBEOROEX-UHFFFAOYSA-N

Compound name

14-hydroxy-11-methyl-5-methylidene-3,15-dioxatricyclo[9.4.0.02,6]pentadecane-4,9-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 280.13107 Da
Monoisotopic Mass: 1.0
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]+	281.138346	177.7
[M+Na]+	303.120288	182.5
[M-H]-	279.123794	179.9
[M+NH4]+	298.164893	185.9
[M+K]+	319.094228	182.3
[M+H-H2O]+	263.128330	174.4
[M+HCOO]-	325.129271	182.4
[M+CH3COO]-	339.144921	228.7
[M+Na-2H]-	301.105736	174.8
[M]+	280.13052142	175.9
[M]-	280.13161858	175.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe