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]+ 433.20210 190.9
[M+Na]+ 455.18404 201.9
[M-H]- 431.18754 198.0
[M+NH4]+ 450.22864 208.4
[M+K]+ 471.15798 201.6
[M+H-H2O]+ 415.19208 187.5
[M+HCOO]- 477.19302 191.9
[M+CH3COO]- 491.20867 200.0
[M+Na-2H]- 453.16949 194.2
[M]+ 432.19427 197.3
[M]- 432.19537 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.