CID 442192

Beta-cyclocostunolide

Structural Information

Molecular Formula
C15H20O2
SMILES
C[C@]12CCCC(=C)[C@@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3
InChI
InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15+/m0/s1
InChIKey
XUYAKPXYKQEFPD-SFDCQRBFSA-N
Compound name
(3aS,5aR,9aS,9bS)-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

24
Patents

232.14633 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.15361 152.6
[M+Na]+ 255.13555 159.6
[M-H]- 231.13905 157.7
[M+NH4]+ 250.18015 175.3
[M+K]+ 271.10949 156.0
[M+H-H2O]+ 215.14359 148.0
[M+HCOO]- 277.14453 166.7
[M+CH3COO]- 291.16018 192.6
[M+Na-2H]- 253.12100 154.5
[M]+ 232.14578 147.3
[M]- 232.14688 147.3
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