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 207.6
[M+Na]+ 499.21026 214.2
[M-H]- 475.21376 209.4
[M+NH4]+ 494.25486 227.2
[M+K]+ 515.18420 211.0
[M+H-H2O]+ 459.21830 202.8
[M+HCOO]- 521.21924 213.1
[M+CH3COO]- 535.23489 236.5
[M+Na-2H]- 497.19571 206.5
[M]+ 476.22049 208.6
[M]- 476.22159 208.6
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