CID 9934186

Beclomethasone 21-propionate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

464.19656 Da
Monoisotopic Mass

3.3
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

No literature data available for this compound.

Patent stripe

patents stripe