CID 442279

Micheliolide

Structural Information

Molecular Formula
C15H20O3
SMILES
CC1=C2CC[C@@]([C@@H]2[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)(C)O
InChI
InChI=1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15+/m0/s1
InChIKey
RDJAFOWISVMOJY-PWNZVWSESA-N
Compound name
(3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

43
References

97
Patents

248.14125 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14853 155.3
[M+Na]+ 271.13047 162.7
[M-H]- 247.13397 161.5
[M+NH4]+ 266.17507 177.4
[M+K]+ 287.10441 161.2
[M+H-H2O]+ 231.13851 153.0
[M+HCOO]- 293.13945 171.0
[M+CH3COO]- 307.15510 194.7
[M+Na-2H]- 269.11592 155.8
[M]+ 248.14070 151.4
[M]- 248.14180 151.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.