CID 12960897

Betamethasone 21-benzoate

Structural Information

Molecular Formula
C29H33FO6
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)C5=CC=CC=C5)O)C)O)F)C
InChI
InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(31)11-12-26(19,2)28(21,30)23(32)15-27(22,3)29(17,35)24(33)16-36-25(34)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,32,35H,9-10,13,15-16H2,1-3H3/t17-,21-,22-,23-,26-,27-,28-,29-/m0/s1
InChIKey
ZKSINCBYLYPTFL-YCUXZELOSA-N
Compound name
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

496.2261 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.23338 216.4
[M+Na]+ 519.21532 223.7
[M+NH4]+ 514.25992 227.0
[M+K]+ 535.18926 212.8
[M-H]- 495.21882 216.6
[M+Na-2H]- 517.20077 220.4
[M]+ 496.22555 217.8
[M]- 496.22665 217.8
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