CID 76962589

(6alpha,9beta,11beta,16alpha)-9,11-epoxy-6-fluoro-21-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione

Structural Information

Molecular Formula
C24H29FO6
SMILES
C[C@]12C[C@H]3[C@]4(O3)[C@H]([C@@H]1C[C@@H]5[C@]2(OC(O5)(C)C)C(=O)CO)C[C@@H](C6=CC(=O)C=C[C@]46C)F
InChI
InChI=1S/C24H29FO6/c1-20(2)29-18-9-13-14-8-16(25)15-7-12(27)5-6-21(15,3)23(14)19(30-23)10-22(13,4)24(18,31-20)17(28)11-26/h5-7,13-14,16,18-19,26H,8-11H2,1-4H3/t13-,14-,16-,18+,19-,21-,22-,23+,24+/m0/s1
InChIKey
BYWOITQBHUGMQO-CHWIRLIISA-N
Compound name
(1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-6-(2-hydroxyacetyl)-5,8,8,21-tetramethyl-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-dien-18-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.19482 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.202096 190.9
[M+Na]+ 455.184038 201.9
[M-H]- 431.187544 198.0
[M+NH4]+ 450.228643 208.4
[M+K]+ 471.157978 201.6
[M+H-H2O]+ 415.192080 187.5
[M+HCOO]- 477.193021 191.9
[M+CH3COO]- 491.208671 200.0
[M+Na-2H]- 453.169486 194.2
[M]+ 432.19427142 197.3
[M]- 432.19536858 197.3
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.