CID 62965

Beclomethasone 17-propionate

Structural Information

Molecular Formula
C25H33ClO6
SMILES
CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)C(=O)CO
InChI
InChI=1S/C25H33ClO6/c1-5-21(31)32-25(20(30)13-27)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,26)19(29)12-23(18,25)4/h8-9,11,14,17-19,27,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1
InChIKey
OHYGPBKGZGRQKT-XGQKBEPLSA-N
Compound name
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

32
References

1458
Patents

464.19656 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.20384 204.6
[M+Na]+ 487.18578 212.4
[M-H]- 463.18928 206.9
[M+NH4]+ 482.23038 225.4
[M+K]+ 503.15972 206.6
[M+H-H2O]+ 447.19382 201.8
[M+HCOO]- 509.19476 206.9
[M+CH3COO]- 523.21041 230.5
[M+Na-2H]- 485.17123 204.5
[M]+ 464.19601 206.8
[M]- 464.19711 206.8
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