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 198.3
[M+Na]+ 455.20402 206.3
[M-H]- 431.20752 201.8
[M+NH4]+ 450.24862 218.8
[M+K]+ 471.17796 203.0
[M+H-H2O]+ 415.21206 195.6
[M+HCOO]- 477.21300 201.2
[M+CH3COO]- 491.22865 206.4
[M+Na-2H]- 453.18947 199.4
[M]+ 432.21425 199.0
[M]- 432.21535 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.