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 211.9
[M+Na]+ 529.19634 218.8
[M-H]- 505.19984 215.0
[M+NH4]+ 524.24094 231.4
[M+K]+ 545.17028 214.4
[M+H-H2O]+ 489.20438 209.1
[M+HCOO]- 551.20532 214.3
[M+CH3COO]- 565.22097 240.0
[M+Na-2H]- 527.18179 211.0
[M]+ 506.20657 216.6
[M]- 506.20767 216.6
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