CID 483222

8a-(3'-hydroxy-4'-acetoxy-2'-methylene-butanoyloxy)-4-epi-sochucarpolide

Structural Information

Molecular Formula
C22H30O9
SMILES
CC(=O)OCC(C(=C)C(=O)O[C@H]1C[C@]2([C@@H](CC[C@@H]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)CO)O)C)O
InChI
InChI=1S/C22H30O9/c1-10(14(25)9-29-12(3)24)20(27)30-15-7-22(4)16(26)6-5-13(8-23)18(22)19-17(15)11(2)21(28)31-19/h13-19,23,25-26H,1-2,5-9H2,3-4H3/t13-,14?,15+,16-,17-,18-,19+,22+/m1/s1
InChIKey
INBUOWWWBHZTBJ-HGCYAMTJSA-N
Compound name
[(3aR,4S,5aR,6R,9S,9aS,9bR)-6-hydroxy-9-(hydroxymethyl)-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-4-yl] 4-acetyloxy-3-hydroxy-2-methylidenebutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.189 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.19628 197.5
[M+Na]+ 461.17822 199.9
[M-H]- 437.18172 197.4
[M+NH4]+ 456.22282 209.0
[M+K]+ 477.15216 199.0
[M+H-H2O]+ 421.18626 194.4
[M+HCOO]- 483.18720 201.8
[M+CH3COO]- 497.20285 227.2
[M+Na-2H]- 459.16367 191.8
[M]+ 438.18845 196.9
[M]- 438.18955 196.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.