CID 71587699

Betamethasone 11,21-diacetate

Structural Information

Molecular Formula
C26H33FO7
SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)OC(=O)C)F)C
InChI
InChI=1S/C26H33FO7/c1-14-10-20-19-7-6-17-11-18(30)8-9-23(17,4)25(19,27)22(34-16(3)29)12-24(20,5)26(14,32)21(31)13-33-15(2)28/h8-9,11,14,19-20,22,32H,6-7,10,12-13H2,1-5H3/t14-,19-,20-,22-,23-,24-,25-,26-/m0/s1
InChIKey
GTECTIGXIMGLJQ-UPJXLQJGSA-N
Compound name
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-11-acetyloxy-9-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

476.22104 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.22832 209.0
[M+Na]+ 499.21026 213.8
[M+NH4]+ 494.25486 218.3
[M+K]+ 515.18420 205.1
[M-H]- 475.21376 206.0
[M+Na-2H]- 497.19571 210.0
[M]+ 476.22049 208.9
[M]- 476.22159 208.9
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