CID 101804416

[(3as,4s,4as,5s,8s,8as,9r,9as)-8,9-diacetoxy-5-hydroxy-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
C23H32O9
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)OC(=O)C)OC(=O)C2=C
InChI
InChI=1S/C23H32O9/c1-10(2)20(26)31-16-15-11(3)21(27)32-17(15)19(30-13(5)25)23(7)14(29-12(4)24)8-9-22(6,28)18(16)23/h10,14-19,28H,3,8-9H2,1-2,4-7H3/t14-,15-,16-,17-,18-,19-,22-,23+/m0/s1
InChIKey
KVHFFLLKCQPXDW-HZEOVPHOSA-N
Compound name
[(3aS,4S,4aS,5S,8S,8aS,9R,9aS)-8,9-diacetyloxy-5-hydroxy-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

452.20462 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.21190 196.2
[M+Na]+ 475.19384 201.1
[M-H]- 451.19734 199.3
[M+NH4]+ 470.23844 211.0
[M+K]+ 491.16778 201.8
[M+H-H2O]+ 435.20188 194.1
[M+HCOO]- 497.20282 203.2
[M+CH3COO]- 511.21847 234.3
[M+Na-2H]- 473.17929 192.4
[M]+ 452.20407 200.3
[M]- 452.20517 200.3
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.