CID 9846332

Halometasone

Structural Information

Molecular Formula
C22H27ClF2O5
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)CO)O)C)O)F)C)Cl)F
InChI
InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3/t10-,11+,12+,15+,17+,19+,20+,21+,22+/m1/s1
InChIKey
GGXMRPUKBWXVHE-MIHLVHIWSA-N
Compound name
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-2-chloro-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

50
References

11722
Patents

444.15152 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.15880 195.7
[M+Na]+ 467.14074 206.6
[M-H]- 443.14424 195.3
[M+NH4]+ 462.18534 217.4
[M+K]+ 483.11468 199.0
[M+H-H2O]+ 427.14878 192.2
[M+HCOO]- 489.14972 196.1
[M+CH3COO]- 503.16537 226.0
[M+Na-2H]- 465.12619 195.2
[M]+ 444.15097 194.0
[M]- 444.15207 194.0
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