CID 172407753

Dideacetyl astellolide a

Structural Information

Molecular Formula
C22H26O6
SMILES
C[C@@]1(CCC[C@]2([C@H]1[C@@H](CC3=C2COC3=O)OC(=O)C4=CC=CC=C4)CO)CO
InChI
InChI=1S/C22H26O6/c1-21(12-23)8-5-9-22(13-24)16-11-27-20(26)15(16)10-17(18(21)22)28-19(25)14-6-3-2-4-7-14/h2-4,6-7,17-18,23-24H,5,8-13H2,1H3/t17-,18+,21-,22+/m1/s1
InChIKey
BENHWNCEXLLTDC-OSZJIOELSA-N
Compound name
[(5R,5aS,6S,9aR)-6,9a-bis(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

0
References

0
Patents

386.17294 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.18022 190.5
[M+Na]+ 409.16216 199.7
[M+NH4]+ 404.20676 199.7
[M+K]+ 425.13610 192.7
[M-H]- 385.16566 193.5
[M+Na-2H]- 407.14761 194.0
[M]+ 386.17239 192.7
[M]- 386.17349 192.7
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.