CID 171119432

Methyl (3r,3ar,5ar,5br,10ar,10br)-3-[(e,2r,5r)-5,6-dimethylhept-3-en-2-yl]-3a,5b-dimethyl-8-oxo-2,3,4,5,5a,6,7,10b-octahydro-1h-indeno[4,5-b][1]benzofuran-10a-carboxylate

Structural Information

Molecular Formula
C28H42O4
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@]2(OC4=CC(=O)CC[C@]34C)C(=O)OC)C
InChI
InChI=1S/C28H42O4/c1-17(2)18(3)8-9-19(4)21-10-11-22-26(21,5)15-13-23-27(6)14-12-20(29)16-24(27)32-28(22,23)25(30)31-7/h8-9,16-19,21-23H,10-15H2,1-7H3/b9-8+/t18-,19+,21+,22+,23+,26+,27+,28+/m0/s1
InChIKey
PIWJMZVMDHMDSK-AXPXSSQCSA-N
Compound name
methyl (3R,3aR,5aR,5bR,10aR,10bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,5b-dimethyl-8-oxo-2,3,4,5,5a,6,7,10b-octahydro-1H-indeno[4,5-b][1]benzofuran-10a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.30832 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.31560 212.9
[M+Na]+ 465.29754 216.1
[M-H]- 441.30104 217.0
[M+NH4]+ 460.34214 233.0
[M+K]+ 481.27148 212.4
[M+H-H2O]+ 425.30558 209.3
[M+HCOO]- 487.30652 218.7
[M+CH3COO]- 501.32217 234.5
[M+Na-2H]- 463.28299 206.6
[M]+ 442.30777 212.4
[M]- 442.30887 212.4
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.