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]+ 433.222076 198.3
[M+Na]+ 455.204018 206.3
[M-H]- 431.207524 201.8
[M+NH4]+ 450.248623 218.8
[M+K]+ 471.177958 203.0
[M+H-H2O]+ 415.212060 195.6
[M+HCOO]- 477.213001 201.2
[M+CH3COO]- 491.228651 206.4
[M+Na-2H]- 453.189466 199.4
[M]+ 432.21425142 199.0
[M]- 432.21534858 199.0
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.