CID 63041

Dexamethasone 21-methanesulfonate

Structural Information

Molecular Formula
C23H31FO7S
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)COS(=O)(=O)C)O)C)O)F)C
InChI
InChI=1S/C23H31FO7S/c1-13-9-17-16-6-5-14-10-15(25)7-8-20(14,2)22(16,24)18(26)11-21(17,3)23(13,28)19(27)12-31-32(4,29)30/h7-8,10,13,16-18,26,28H,5-6,9,11-12H2,1-4H3/t13-,16+,17+,18+,20+,21+,22+,23+/m1/s1
InChIKey
ATNWRUJPJUBMHC-HOGMHMTRSA-N
Compound name
[2-[(8S,9R,10S,11S,13S,14S,16R,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] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

86
References

389
Patents

470.17746 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.18474 201.6
[M+Na]+ 493.16668 206.0
[M+NH4]+ 488.21128 211.1
[M+K]+ 509.14062 196.2
[M-H]- 469.17018 197.7
[M+Na-2H]- 491.15213 204.4
[M]+ 470.17691 201.8
[M]- 470.17801 201.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe