CID 91809649

Oleandrigenone

Structural Information

Molecular Formula
C25H34O6
SMILES
CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4CC(=O)CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=CC(=O)OC5)C)C)O
InChI
InChI=1S/C25H34O6/c1-14(26)31-20-12-25(29)19-5-4-16-11-17(27)6-8-23(16,2)18(19)7-9-24(25,3)22(20)15-10-21(28)30-13-15/h10,16,18-20,22,29H,4-9,11-13H2,1-3H3/t16-,18+,19-,20+,22+,23+,24-,25+/m1/s1
InChIKey
LSJGAOKAEAXKPB-MWAHCDATSA-N
Compound name
[(5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.23553 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.24281 202.1
[M+Na]+ 453.22475 207.9
[M+NH4]+ 448.26935 212.9
[M+K]+ 469.19869 201.5
[M-H]- 429.22825 204.5
[M+Na-2H]- 451.21020 202.4
[M]+ 430.23498 203.7
[M]- 430.23608 203.7
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.