CID 20054915

Fluocortolone caproate

Structural Information

Molecular Formula
C28H39FO5
SMILES
CCCCCC(=O)OCC(=O)[C@H]1[C@@H](C[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
InChI
InChI=1S/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3/t16-,18+,19+,21+,22+,25-,26-,27+,28+/m1/s1
InChIKey
WHZRCUIISKRTJL-YTZKRAOUSA-N
Compound name
[2-[(6S,8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

263
References

2580
Patents

474.27817 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.28545 216.5
[M+Na]+ 497.26739 220.9
[M-H]- 473.27089 217.6
[M+NH4]+ 492.31199 232.6
[M+K]+ 513.24133 215.3
[M+H-H2O]+ 457.27543 210.0
[M+HCOO]- 519.27637 221.8
[M+CH3COO]- 533.29202 240.2
[M+Na-2H]- 495.25284 210.6
[M]+ 474.27762 215.3
[M]- 474.27872 215.3
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