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
4
Annotation Hits

96
References

1092
Patents

248.14125 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14853 156.7
[M+Na]+ 271.13047 166.9
[M+NH4]+ 266.17507 168.2
[M+K]+ 287.10441 159.1
[M-H]- 247.13397 159.3
[M+Na-2H]- 269.11592 160.0
[M]+ 248.14070 159.1
[M]- 248.14180 159.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe