CID 3011287

(2r,3s,4s,5r)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol

Structural Information

Molecular Formula
C34H34F4O6
SMILES
C1=CC=C(C(=C1)COC[C@H]([C@H]([C@@H]([C@@H](COCC2=CC=CC=C2F)OCC3=CC=C(C=C3)F)O)O)OCC4=CC=C(C=C4)F)F
InChI
InChI=1S/C34H34F4O6/c35-27-13-9-23(10-14-27)17-43-31(21-41-19-25-5-1-3-7-29(25)37)33(39)34(40)32(44-18-24-11-15-28(36)16-12-24)22-42-20-26-6-2-4-8-30(26)38/h1-16,31-34,39-40H,17-22H2/t31-,32-,33-,34-/m1/s1
InChIKey
SHFKCFDAOCGIGK-YFRBGRBWSA-N
Compound name
(2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

614.2291 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.23638 248.5
[M+Na]+ 637.21832 248.8
[M-H]- 613.22182 251.1
[M+NH4]+ 632.26292 246.9
[M+K]+ 653.19226 243.5
[M+H-H2O]+ 597.22636 231.8
[M+HCOO]- 659.22730 257.5
[M+CH3COO]- 673.24295 258.0
[M+Na-2H]- 635.20377 240.2
[M]+ 614.22855 248.2
[M]- 614.22965 248.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.