CID 5743

Dexamethasone

Structural Information

Molecular Formula
C22H29FO5
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)CO)O)C)O)F)C
InChI
InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
InChIKey
UREBDLICKHMUKA-CXSFZGCWSA-N
Compound name
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

67198
References

149433
Patents

392.1999 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.20718 191.7
[M+Na]+ 415.18912 200.0
[M-H]- 391.19262 191.9
[M+NH4]+ 410.23372 214.0
[M+K]+ 431.16306 194.0
[M+H-H2O]+ 375.19716 187.0
[M+HCOO]- 437.19810 197.2
[M+CH3COO]- 451.21375 217.3
[M+Na-2H]- 413.17457 192.6
[M]+ 392.19935 187.9
[M]- 392.20045 187.9
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

No patent data available for this compound.