CID 13919625

Asteriscunolide b

Structural Information

Molecular Formula
C15H18O3
SMILES
C/C/1=C\CCC2=C[C@@H](C(/C=C\C1=O)(C)C)OC2=O
InChI
InChI=1S/C15H18O3/c1-10-5-4-6-11-9-13(18-14(11)17)15(2,3)8-7-12(10)16/h5,7-9,13H,4,6H2,1-3H3/b8-7-,10-5+/t13-/m0/s1
InChIKey
CAHQQYHQUHYOGU-WGGPUXJNSA-N
Compound name
(4E,7Z,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.1256 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.13288 150.6
[M+Na]+ 269.11482 160.5
[M-H]- 245.11832 153.1
[M+NH4]+ 264.15942 170.3
[M+K]+ 285.08876 159.5
[M+H-H2O]+ 229.12286 150.0
[M+HCOO]- 291.12380 170.1
[M+CH3COO]- 305.13945 190.1
[M+Na-2H]- 267.10027 154.7
[M]+ 246.12505 151.0
[M]- 246.12615 151.0
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

No patent data available for this compound.