CID 63045

Dexamethasone 17-propionate

Structural Information

Molecular Formula
C25H33FO6
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)F)O)C)C)C(=O)CO
InChI
InChI=1S/C25H33FO6/c1-5-21(31)32-25(20(30)13-27)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,26)19(29)12-23(18,25)4/h8-9,11,14,17-19,27,29H,5-7,10,12-13H2,1-4H3/t14-,17+,18+,19+,22+,23+,24+,25+/m1/s1
InChIKey
ITYMTTQVNYAJAA-OCUNRLNVSA-N
Compound name
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-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
3
Annotation Hits

4
References

990
Patents

448.2261 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.23338 204.2
[M+Na]+ 471.21532 211.1
[M-H]- 447.21882 204.9
[M+NH4]+ 466.25992 224.5
[M+K]+ 487.18926 206.4
[M+H-H2O]+ 431.22336 199.2
[M+HCOO]- 493.22430 209.3
[M+CH3COO]- 507.23995 229.7
[M+Na-2H]- 469.20077 203.5
[M]+ 448.22555 203.0
[M]- 448.22665 203.0
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

No patent data available for this compound.