CID 177807281

Dexamethasone epimeric glycolic acid

Structural Information

Molecular Formula
C22H29FO6
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(C(=O)O)O)O)C)O)F)C
InChI
InChI=1S/C22H29FO6/c1-11-8-15-14-5-4-12-9-13(24)6-7-19(12,2)21(14,23)16(25)10-20(15,3)22(11,29)17(26)18(27)28/h6-7,9,11,14-17,25-26,29H,4-5,8,10H2,1-3H3,(H,27,28)/t11-,14+,15+,16+,17?,19+,20+,21+,22+/m1/s1
InChIKey
ZMOXZJZJHVQXAA-HPTILEGSSA-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-hydroxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.19482 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.20210 194.9
[M+Na]+ 431.18404 202.2
[M-H]- 407.18754 193.7
[M+NH4]+ 426.22864 215.7
[M+K]+ 447.15798 197.2
[M+H-H2O]+ 391.19208 191.2
[M+HCOO]- 453.19302 197.9
[M+CH3COO]- 467.20867 218.6
[M+Na-2H]- 429.16949 194.9
[M]+ 408.19427 190.4
[M]- 408.19537 190.4
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.