CID 156908059

(6alpha,11beta)-9-fluoro-6,11,21-trihydroxy-17-(1-oxobutoxy)pregna-1,4-diene-3,20-dione

Structural Information

Molecular Formula
C25H33FO7
SMILES
CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)O)F)O)C)C(=O)CO
InChI
InChI=1S/C25H33FO7/c1-4-5-21(32)33-24(20(31)13-27)9-7-15-16-11-18(29)17-10-14(28)6-8-22(17,2)25(16,26)19(30)12-23(15,24)3/h6,8,10,15-16,18-19,27,29-30H,4-5,7,9,11-13H2,1-3H3/t15-,16-,18-,19-,22-,23-,24-,25-/m0/s1
InChIKey
KODYJDILUXBYNG-MXHGPKCJSA-N
Compound name
[(6S,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.22104 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.22832 206.2
[M+Na]+ 487.21026 210.5
[M+NH4]+ 482.25486 215.3
[M+K]+ 503.18420 201.7
[M-H]- 463.21376 202.7
[M+Na-2H]- 485.19571 206.7
[M]+ 464.22049 205.8
[M]- 464.22159 205.8
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.