CID 11459313

Cichoriolide a

Structural Information

Molecular Formula

C₁₅H₂₀O₃

SMILES

CC1=C2[C@@H]3[C@@H](CC[C@]2(CC[C@@H]1O)C)C(=C)C(=O)O3

InChI

InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h10-11,13,16H,1,4-7H2,2-3H3/t10-,11-,13-,15-/m0/s1

InChIKey

WLJQSNNKIQSGBT-UHXUCMFUSA-N

Compound name

(3aS,5aS,8S,9bS)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 248.14125 Da
Monoisotopic Mass: 1.6
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]+	249.148526	155.4
[M+Na]+	271.130468	163.6
[M-H]-	247.133974	159.9
[M+NH4]+	266.175073	177.2
[M+K]+	287.104408	160.2
[M+H-H2O]+	231.138510	151.3
[M+HCOO]-	293.139451	169.4
[M+CH3COO]-	307.155101	193.9
[M+Na-2H]-	269.115916	157.5
[M]+	248.14070142	152.4
[M]-	248.14179858	152.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.