CID 12986413

6alpha,9-difluoro-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 17-butyrate

Structural Information

Molecular Formula
C25H32F2O6
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)F)F)O)C)C(=O)CO
InChI
InChI=1S/C25H32F2O6/c1-4-5-21(32)33-24(20(31)13-28)9-7-15-16-11-18(26)17-10-14(29)6-8-22(17,2)25(16,27)19(30)12-23(15,24)3/h6,8,10,15-16,18-19,28,30H,4-5,7,9,11-13H2,1-3H3/t15-,16-,18-,19-,22-,23-,24-,25-/m0/s1
InChIKey
BQEJAAIPKDQEPV-MXHGPKCJSA-N
Compound name
[(6S,8S,9R,10S,11S,13S,14S,17R)-6,9-difluoro-11-hydroxy-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

39
Patents

466.2167 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.22398 207.9
[M+Na]+ 489.20592 215.0
[M-H]- 465.20942 207.3
[M+NH4]+ 484.25052 227.4
[M+K]+ 505.17986 209.8
[M+H-H2O]+ 449.21396 202.0
[M+HCOO]- 511.21490 212.0
[M+CH3COO]- 525.23055 232.2
[M+Na-2H]- 487.19137 206.6
[M]+ 466.21615 205.6
[M]- 466.21725 205.6
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

patents stripe