CID 15954368

(2r,4ar,6s,7r,8r,8as)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

Structural Information

Molecular Formula
C20H19F3O5
SMILES
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C3=CC=CC=C3)O)O)O[C@@H](O1)C4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C20H19F3O5/c21-20(22,23)13-8-6-12(7-9-13)19-26-10-14-18(28-19)16(25)15(24)17(27-14)11-4-2-1-3-5-11/h1-9,14-19,24-25H,10H2/t14-,15-,16-,17+,18-,19-/m1/s1
InChIKey
NTWLIYPEYOZBRF-WVXCVLBUSA-N
Compound name
(2R,4aR,6S,7R,8R,8aS)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.11847 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.12575 192.7
[M+Na]+ 419.10769 198.8
[M-H]- 395.11119 198.2
[M+NH4]+ 414.15229 199.1
[M+K]+ 435.08163 197.1
[M+H-H2O]+ 379.11573 181.5
[M+HCOO]- 441.11667 199.1
[M+CH3COO]- 455.13232 200.3
[M+Na-2H]- 417.09314 194.7
[M]+ 396.11792 186.7
[M]- 396.11902 186.7
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.