CID 134816842

[(3as,4s,4as,5s,8s,8ar,9r,9as)-8-acetoxy-5,9-dihydroxy-5,8a-dimethyl-3-methylene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f]benzofuran-4-yl] 2-methylpropanoate

Structural Information

Molecular Formula
C21H30O8
SMILES
CC(C)C(=O)O[C@H]1[C@H]2[C@@H]([C@@H]([C@]3([C@@H]1[C@@](CC[C@@H]3OC(=O)C)(C)O)C)O)OC(=O)C2=C
InChI
InChI=1S/C21H30O8/c1-9(2)18(24)28-14-13-10(3)19(25)29-15(13)17(23)21(6)12(27-11(4)22)7-8-20(5,26)16(14)21/h9,12-17,23,26H,3,7-8H2,1-2,4-6H3/t12-,13-,14-,15-,16-,17-,20-,21+/m0/s1
InChIKey
GGEQEEXOUUDNID-WIHRHMBUSA-N
Compound name
[(3aS,4S,4aS,5S,8S,8aR,9R,9aS)-8-acetyloxy-5,9-dihydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.19406 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.20134 189.2
[M+Na]+ 433.18328 194.8
[M-H]- 409.18678 191.4
[M+NH4]+ 428.22788 205.3
[M+K]+ 449.15722 194.2
[M+H-H2O]+ 393.19132 187.1
[M+HCOO]- 455.19226 196.0
[M+CH3COO]- 469.20791 224.4
[M+Na-2H]- 431.16873 186.3
[M]+ 410.19351 190.8
[M]- 410.19461 190.8
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.