CID 5281437

Costunolide

Structural Information

Molecular Formula
C15H20O2
SMILES
C/C/1=C\CC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C
InChI
InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1
InChIKey
HRYLQFBHBWLLLL-AHNJNIBGSA-N
Compound name
(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

259
References

950
Patents

232.14633 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.15361 152.0
[M+Na]+ 255.13555 163.4
[M+NH4]+ 250.18015 159.7
[M+K]+ 271.10949 158.5
[M-H]- 231.13905 155.4
[M+Na-2H]- 253.12100 155.0
[M]+ 232.14578 154.2
[M]- 232.14688 154.2
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