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
6
Annotation Hits

229
References

1302
Patents

232.14633 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.153606 149.2
[M+Na]+ 255.135548 157.2
[M-H]- 231.139054 152.0
[M+NH4]+ 250.180153 166.9
[M+K]+ 271.109488 155.6
[M+H-H2O]+ 215.143590 147.8
[M+HCOO]- 277.144531 167.7
[M+CH3COO]- 291.160181 188.8
[M+Na-2H]- 253.120996 150.3
[M]+ 232.14578142 145.7
[M]- 232.14687858 145.7
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