CID 11705312

Fluprednisolone valerate

Structural Information

Molecular Formula
C26H35FO6
SMILES
CCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2C[C@@H](C4=CC(=O)C=C[C@]34C)F)O)C)C(=O)CO
InChI
InChI=1S/C26H35FO6/c1-4-5-6-22(32)33-26(21(31)14-28)10-8-17-16-12-19(27)18-11-15(29)7-9-24(18,2)23(16)20(30)13-25(17,26)3/h7,9,11,16-17,19-20,23,28,30H,4-6,8,10,12-14H2,1-3H3/t16-,17-,19-,20-,23+,24-,25-,26-/m0/s1
InChIKey
JXWVQHSDWAODPY-HHJIKABBSA-N
Compound name
[(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

489
Patents

462.24176 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.249036 210.3
[M+Na]+ 485.230978 215.4
[M-H]- 461.234484 210.4
[M+NH4]+ 480.275583 228.0
[M+K]+ 501.204918 210.3
[M+H-H2O]+ 445.239020 204.6
[M+HCOO]- 507.239961 215.0
[M+CH3COO]- 521.255611 232.9
[M+Na-2H]- 483.216426 207.5
[M]+ 462.24121142 208.6
[M]- 462.24230858 208.6
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

patents stripe