CID 132519287

14-deacetyl astellolide a

Structural Information

Molecular Formula
C24H28O7
SMILES
CC(=O)OC[C@]12CCC[C@]([C@@H]1[C@@H](CC3=C2COC3=O)OC(=O)C4=CC=CC=C4)(C)CO
InChI
InChI=1S/C24H28O7/c1-15(26)30-14-24-10-6-9-23(2,13-25)20(24)19(11-17-18(24)12-29-22(17)28)31-21(27)16-7-4-3-5-8-16/h3-5,7-8,19-20,25H,6,9-14H2,1-2H3/t19-,20+,23-,24+/m1/s1
InChIKey
KONJWLJZLZTFSK-JDBUVZGPSA-N
Compound name
[(5R,5aS,6S,9aR)-9a-(acetyloxymethyl)-6-(hydroxymethyl)-6-methyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.1835 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.19078 199.9
[M+Na]+ 451.17272 208.3
[M+NH4]+ 446.21732 208.0
[M+K]+ 467.14666 201.9
[M-H]- 427.17622 202.3
[M+Na-2H]- 449.15817 202.7
[M]+ 428.18295 201.7
[M]- 428.18405 201.7
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

No patent data available for this compound.