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]+ 409.202096 194.9
[M+Na]+ 431.184038 202.2
[M-H]- 407.187544 193.7
[M+NH4]+ 426.228643 215.7
[M+K]+ 447.157978 197.2
[M+H-H2O]+ 391.192080 191.2
[M+HCOO]- 453.193021 197.9
[M+CH3COO]- 467.208671 218.6
[M+Na-2H]- 429.169486 194.9
[M]+ 408.19427142 190.4
[M]- 408.19536858 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.