CID 11179692

Beclomethasone 21-acetate 17-propionate

Structural Information

Molecular Formula
C27H35ClO7
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)COC(=O)C
InChI
InChI=1S/C27H35ClO7/c1-6-23(33)35-27(22(32)14-34-16(3)29)15(2)11-20-19-8-7-17-12-18(30)9-10-24(17,4)26(19,28)21(31)13-25(20,27)5/h9-10,12,15,19-21,31H,6-8,11,13-14H2,1-5H3/t15-,19-,20-,21-,24-,25-,26-,27-/m0/s1
InChIKey
DUDHWBQNKRZOEW-JLWJLQCMSA-N
Compound name
[(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-acetyloxyacetyl)-9-chloro-11-hydroxy-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

0
References

4
Patents

506.20712 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.21440 210.8
[M+Na]+ 529.19634 217.3
[M+NH4]+ 524.24094 221.1
[M+K]+ 545.17028 207.6
[M-H]- 505.19984 209.4
[M+Na-2H]- 527.18179 212.8
[M]+ 506.20657 211.8
[M]- 506.20767 211.8
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