CID 129628754

Beclomethasone propionate

Structural Information

Molecular Formula
C25H33ClO7
SMILES
CCC(=O)OC1=CC(=O)C=C2[C@@]1([C@@]3([C@@H](CC2)[C@@H]4C[C@@H]([C@@]([C@]4(C[C@@H]3O)C)(C(=O)CO)O)C)Cl)C
InChI
InChI=1S/C25H33ClO7/c1-5-21(31)33-20-10-15(28)9-14-6-7-16-17-8-13(2)25(32,19(30)12-27)22(17,3)11-18(29)24(16,26)23(14,20)4/h9-10,13,16-18,27,29,32H,5-8,11-12H2,1-4H3/t13-,16-,17-,18-,22-,23-,24-,25-/m0/s1
InChIKey
SAABTTKHAPIFQV-VVZDDCMVSA-N
Compound name
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.19147 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.19875 205.7
[M+Na]+ 503.18069 213.6
[M-H]- 479.18419 207.0
[M+NH4]+ 498.22529 225.4
[M+K]+ 519.15463 208.3
[M+H-H2O]+ 463.18873 204.0
[M+HCOO]- 525.18967 206.6
[M+CH3COO]- 539.20532 232.3
[M+Na-2H]- 501.16614 205.6
[M]+ 480.19092 208.3
[M]- 480.19202 208.3
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

No patent data available for this compound.