CID 155948

Atractylenolide iii

Structural Information

Molecular Formula

C₁₅H₂₀O₃

SMILES

CC1=C2C[C@H]3C(=C)CCC[C@@]3(C[C@@]2(OC1=O)O)C

InChI

InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1

InChIKey

FBMORZZOJSDNRQ-GLQYFDAESA-N

Compound name

(4aS,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 97
References: 1021
Patents: 248.14125 Da
Monoisotopic Mass: 2.1
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	154.9
[M+Na]+	271.130468	163.3
[M-H]-	247.133974	159.3
[M+NH4]+	266.175073	178.5
[M+K]+	287.104408	160.0
[M+H-H2O]+	231.138510	150.9
[M+HCOO]-	293.139451	168.9
[M+CH3COO]-	307.155101	192.3
[M+Na-2H]-	269.115916	158.8
[M]+	248.14070142	152.0
[M]-	248.14179858	152.0

Literature stripe

literature stripe

Patent stripe

patents stripe