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

literature stripe

Patent stripe

patents stripe