CID 76962649

Fluclorolone

Structural Information

Molecular Formula
C21H25Cl2FO5
SMILES
C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)C[C@@H](C4=CC(=O)C=C[C@@]43C)F)Cl)Cl
InChI
InChI=1S/C21H25Cl2FO5/c1-18-4-3-10(26)5-13(18)14(24)6-12-11-7-16(27)21(29,17(28)9-25)19(11,2)8-15(22)20(12,18)23/h3-5,11-12,14-16,25,27,29H,6-9H2,1-2H3/t11-,12-,14-,15-,16+,18-,19-,20-,21-/m0/s1
InChIKey
VTWKPILBIUBMDS-OTJLYDAYSA-N
Compound name
(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9,11-dichloro-6-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1655
Patents

446.1063 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.11358 192.6
[M+Na]+ 469.09552 203.4
[M-H]- 445.09902 193.1
[M+NH4]+ 464.14012 214.5
[M+K]+ 485.06946 195.3
[M+H-H2O]+ 429.10356 190.8
[M+HCOO]- 491.10450 190.2
[M+CH3COO]- 505.12015 223.0
[M+Na-2H]- 467.08097 193.3
[M]+ 446.10575 192.6
[M]- 446.10685 192.6
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