CID 91810536

Defluoro-6beta-hyroxyflunisolide

Structural Information

Molecular Formula
C24H32O7
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@H](C5=CC(=O)C=C[C@]35C)O)O
InChI
InChI=1S/C24H32O7/c1-21(2)30-19-9-14-13-8-16(27)15-7-12(26)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-25/h5-7,13-14,16-17,19-20,25,27-28H,8-11H2,1-4H3/t13-,14-,16+,17-,19+,20+,22-,23-,24+/m0/s1
InChIKey
XDFACIAPTIUOFE-FBUJRGKDSA-N
Compound name
(1S,2S,4R,8S,9S,11S,12S,13R,19R)-11,19-dihydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.2148 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.22208 197.0
[M+Na]+ 455.20402 202.9
[M+NH4]+ 450.24862 208.3
[M+K]+ 471.17796 196.4
[M-H]- 431.20752 198.3
[M+Na-2H]- 453.18947 196.3
[M]+ 432.21425 198.5
[M]- 432.21535 198.5
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

No patent data available for this compound.