CID 5281460

Eupatolide

Structural Information

Molecular Formula
C15H20O3
SMILES
C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)O)C(=C)C(=O)O2
InChI
InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14-/m1/s1
InChIKey
PDEJECFRCJOMEN-OURLZOILSA-N
Compound name
(3aR,4R,6E,10E,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

36
Patents

248.14125 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14853 152.9
[M+Na]+ 271.13047 161.2
[M-H]- 247.13397 154.7
[M+NH4]+ 266.17507 169.4
[M+K]+ 287.10441 159.3
[M+H-H2O]+ 231.13851 151.9
[M+HCOO]- 293.13945 170.0
[M+CH3COO]- 307.15510 189.7
[M+Na-2H]- 269.11592 152.9
[M]+ 248.14070 149.4
[M]- 248.14180 149.4
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