CID 3011286

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

Structural Information

Molecular Formula
C34H32F6O6
SMILES
C1=CC(=C(C(=C1)F)COC[C@H]([C@H]([C@@H]([C@@H](COCC2=C(C=CC=C2F)F)OCC3=CC=C(C=C3)F)O)O)OCC4=CC=C(C=C4)F)F
InChI
InChI=1S/C34H32F6O6/c35-23-11-7-21(8-12-23)15-45-31(19-43-17-25-27(37)3-1-4-28(25)38)33(41)34(42)32(46-16-22-9-13-24(36)14-10-22)20-44-18-26-29(39)5-2-6-30(26)40/h1-14,31-34,41-42H,15-20H2/t31-,32-,33-,34-/m1/s1
InChIKey
VDAYRGDVEXZNQT-YFRBGRBWSA-N
Compound name
(2R,3S,4S,5R)-1,6-bis[(2,6-difluorophenyl)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

650.2103 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.21758 255.7
[M+Na]+ 673.19952 257.9
[M-H]- 649.20302 256.3
[M+NH4]+ 668.24412 253.1
[M+K]+ 689.17346 252.0
[M+H-H2O]+ 633.20756 237.4
[M+HCOO]- 695.20850 262.5
[M+CH3COO]- 709.22415 265.4
[M+Na-2H]- 671.18497 244.8
[M]+ 650.20975 254.1
[M]- 650.21085 254.1
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

patents stripe