CID 132519288

14-deacetyl astellolide b

Structural Information

Molecular Formula
C24H28O8
SMILES
CC(=O)OC[C@]12CCC[C@]([C@@H]1[C@@H](CC3=C2COC3=O)OC(=O)C4=CC=C(C=C4)O)(C)CO
InChI
InChI=1S/C24H28O8/c1-14(26)31-13-24-9-3-8-23(2,12-25)20(24)19(10-17-18(24)11-30-22(17)29)32-21(28)15-4-6-16(27)7-5-15/h4-7,19-20,25,27H,3,8-13H2,1-2H3/t19-,20+,23-,24+/m1/s1
InChIKey
OSJNWDRTTGIQSH-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] 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.1784 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.18568 201.9
[M+Na]+ 467.16762 209.6
[M+NH4]+ 462.21222 209.1
[M+K]+ 483.14156 204.3
[M-H]- 443.17112 203.3
[M+Na-2H]- 465.15307 203.6
[M]+ 444.17785 203.2
[M]- 444.17895 203.2
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.