CID 10070976

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

Structural Information

Molecular Formula
C22H23F3O5
SMILES
CO[C@H]1[C@H]2[C@@H](CO[C@H](O2)C3=CC=C(C=C3)C(F)(F)F)O[C@H]([C@@H]1OC)C4=CC=CC=C4
InChI
InChI=1S/C22H23F3O5/c1-26-19-17(13-6-4-3-5-7-13)29-16-12-28-21(30-18(16)20(19)27-2)14-8-10-15(11-9-14)22(23,24)25/h3-11,16-21H,12H2,1-2H3/t16-,17+,18-,19+,20+,21-/m1/s1
InChIKey
DCOIQFKJIWCCQG-ZWJPJJENSA-N
Compound name
(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-[4-(trifluoromethyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.14975 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.15703 202.2
[M+Na]+ 447.13897 208.2
[M-H]- 423.14247 209.9
[M+NH4]+ 442.18357 208.8
[M+K]+ 463.11291 207.8
[M+H-H2O]+ 407.14701 189.9
[M+HCOO]- 469.14795 210.8
[M+CH3COO]- 483.16360 226.5
[M+Na-2H]- 445.12442 203.8
[M]+ 424.14920 200.1
[M]- 424.15030 200.1
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.