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]+ 247.132876 150.6
[M+Na]+ 269.114818 160.5
[M-H]- 245.118324 153.1
[M+NH4]+ 264.159423 170.3
[M+K]+ 285.088758 159.5
[M+H-H2O]+ 229.122860 150.0
[M+HCOO]- 291.123801 170.1
[M+CH3COO]- 305.139451 190.1
[M+Na-2H]- 267.100266 154.7
[M]+ 246.12505142 151.0
[M]- 246.12614858 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.