CID 101949536

19-hydroxyroyleanone

Structural Information

Molecular Formula
C20H28O4
SMILES
CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCC[C@]([C@@H]3CC2)(C)CO)C)O
InChI
InChI=1S/C20H28O4/c1-11(2)14-16(22)12-6-7-13-19(3,10-21)8-5-9-20(13,4)15(12)18(24)17(14)23/h11,13,21-22H,5-10H2,1-4H3/t13-,19+,20-/m0/s1
InChIKey
FFYKQBWABLNSLT-SVIJTADQSA-N
Compound name
(4bS,8S,8aR)-1-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.19876 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.206036 177.5
[M+Na]+ 355.187978 184.5
[M-H]- 331.191484 179.5
[M+NH4]+ 350.232583 196.7
[M+K]+ 371.161918 180.3
[M+H-H2O]+ 315.196020 172.5
[M+HCOO]- 377.196961 187.4
[M+CH3COO]- 391.212611 210.9
[M+Na-2H]- 353.173426 178.1
[M]+ 332.19821142 174.9
[M]- 332.19930858 174.9
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.