CID 71387

Clobetasone

Structural Information

Molecular Formula
C22H26ClFO4
SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3(C(=O)C[C@@]2([C@]1(C(=O)CCl)O)C)F)C
InChI
InChI=1S/C22H26ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-16,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19-,20-,21-,22-/m0/s1
InChIKey
XXIFVOHLGBURIG-OZCCCYNHSA-N
Compound name
(8S,9R,10S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-17-hydroxy-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

7
References

8956
Patents

408.15036 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.15764 190.5
[M+Na]+ 431.13958 200.8
[M-H]- 407.14308 193.5
[M+NH4]+ 426.18418 214.4
[M+K]+ 447.11352 193.4
[M+H-H2O]+ 391.14762 185.9
[M+HCOO]- 453.14856 195.0
[M+CH3COO]- 467.16421 221.9
[M+Na-2H]- 429.12503 191.4
[M]+ 408.14981 189.9
[M]- 408.15091 189.9
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