CID 5315718

Cichoralexin

Structural Information

Molecular Formula

C₁₅H₂₀O₃

SMILES

CC1CCC2C(C(=O)OC2C3C1C(=O)C=C3C)C

InChI

InChI=1S/C15H20O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6-7,9-10,12-14H,4-5H2,1-3H3

InChIKey

FJKWKEZAHVWIOR-UHFFFAOYSA-N

Compound name

3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 40
Patents: 248.14125 Da
Monoisotopic Mass: 2.2
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]+	249.14853	154.7
[M+Na]+	271.13047	162.3
[M-H]-	247.13397	162.4
[M+NH4]+	266.17507	175.9
[M+K]+	287.10441	162.3
[M+H-H2O]+	231.13851	152.4
[M+HCOO]-	293.13945	172.0
[M+CH3COO]-	307.15510	198.6
[M+Na-2H]-	269.11592	153.9
[M]+	248.14070	152.6
[M]-	248.14180	152.6

Literature stripe

literature stripe

Patent stripe

patents stripe