CID 481707

[(2r,3r,4br,8r,8ar,9s)-9-hydroxy-2,3-dimethyl-3-[2-(5-oxo-2h-furan-3-yl)ethyl]spiro[2,4,4a,4b,5,6,7,9,10,10a-decahydro-1h-phenanthrene-8,2'-oxirane]-8a-yl]methyl acetate

Structural Information

Molecular Formula
C26H38O6
SMILES
C[C@@H]1CC2C[C@@H]([C@@]3([C@@H](C2C[C@@]1(C)CCC4=CC(=O)OC4)CCC[C@]35CO5)COC(=O)C)O
InChI
InChI=1S/C26H38O6/c1-16-9-19-11-22(28)26(15-31-17(2)27)21(5-4-7-25(26)14-32-25)20(19)12-24(16,3)8-6-18-10-23(29)30-13-18/h10,16,19-22,28H,4-9,11-15H2,1-3H3/t16-,19?,20?,21-,22+,24-,25+,26+/m1/s1
InChIKey
PNWZOPZSXKKETE-XIUSWLETSA-N
Compound name
[(2R,3R,4bR,8R,8aR,9S)-9-hydroxy-2,3-dimethyl-3-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,4,4a,4b,5,6,7,9,10,10a-decahydro-1H-phenanthrene-8,2'-oxirane]-8a-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.26685 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.27413 205.0
[M+Na]+ 469.25607 210.3
[M-H]- 445.25957 213.4
[M+NH4]+ 464.30067 215.7
[M+K]+ 485.23001 209.9
[M+H-H2O]+ 429.26411 200.0
[M+HCOO]- 491.26505 209.0
[M+CH3COO]- 505.28070 230.7
[M+Na-2H]- 467.24152 204.1
[M]+ 446.26630 206.8
[M]- 446.26740 206.8
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.