CID 44481798

Cloticasone

Structural Information

Molecular Formula
C22H27ClF2O4S
SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCCl)O)C)O)F)C)F
InChI
InChI=1S/C22H27ClF2O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1
InChIKey
ANLWAEZHUOEOTI-GQKYHHCASA-N
Compound name
S-(chloromethyl) (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

460.12866 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.13594 195.4
[M+Na]+ 483.11788 205.0
[M-H]- 459.12138 195.1
[M+NH4]+ 478.16248 217.3
[M+K]+ 499.09182 197.8
[M+H-H2O]+ 443.12592 192.1
[M+HCOO]- 505.12686 192.5
[M+CH3COO]- 519.14251 227.0
[M+Na-2H]- 481.10333 195.8
[M]+ 460.12811 196.5
[M]- 460.12921 196.5
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

No patent data available for this compound.