CID 16721104

(-)-illicinone a

Structural Information

Molecular Formula

C₁₅H₁₈O₃

SMILES

CC(=CC[C@@]12C=C(C(=O)C=C1OCO2)CC=C)C

InChI

InChI=1S/C15H18O3/c1-4-5-12-9-15(7-6-11(2)3)14(8-13(12)16)17-10-18-15/h4,6,8-9H,1,5,7,10H2,2-3H3/t15-/m1/s1

InChIKey

TYDFLFGNHKORKL-OAHLLOKOSA-N

Compound name

(7aR)-7a-(3-methylbut-2-enyl)-6-prop-2-enyl-1,3-benzodioxol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 246.1256 Da
Monoisotopic Mass: 2.9
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]+	247.13288	156.1
[M+Na]+	269.11482	163.9
[M-H]-	245.11832	161.6
[M+NH4]+	264.15942	175.9
[M+K]+	285.08876	162.5
[M+H-H2O]+	229.12286	151.6
[M+HCOO]-	291.12380	174.8
[M+CH3COO]-	305.13945	193.4
[M+Na-2H]-	267.10027	160.4
[M]+	246.12505	158.7
[M]-	246.12615	158.7

Literature stripe

literature stripe

Patent stripe

patents stripe