PubChemLite - (2r,3s,4s,5r)-2,5-dibenzyloxy-1,6-bis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol (C36H36F6O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CO[C@H](COCC2=CC=C(C=C2)C(F)(F)F)[C@H]([C@@H]([C@@H](COCC3=CC=C(C=C3)C(F)(F)F)OCC4=CC=CC=C4)O)O

InChI

InChI=1S/C36H36F6O6/c37-35(38,39)29-15-11-27(12-16-29)19-45-23-31(47-21-25-7-3-1-4-8-25)33(43)34(44)32(48-22-26-9-5-2-6-10-26)24-46-20-28-13-17-30(18-14-28)36(40,41)42/h1-18,31-34,43-44H,19-24H2/t31-,32-,33-,34-/m1/s1

InChIKey

GFIZYGKNCFVXIK-YFRBGRBWSA-N

Compound name

(2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-1,6-bis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	679.24892	259.2
[M+Na]+	701.23086	258.0
[M-H]-	677.23436	258.7
[M+NH4]+	696.27546	254.8
[M+K]+	717.20480	252.9
[M+H-H2O]+	661.23890	241.5
[M+HCOO]-	723.23984	262.4
[M+CH3COO]-	737.25549	265.3
[M+Na-2H]-	699.21631	253.1
[M]+	678.24109	255.3
[M]-	678.24219	255.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.24892

259.2

[M+Na]+

701.23086

258.0

[M-H]-

677.23436

258.7

[M+NH4]+

696.27546

254.8

[M+K]+

717.20480

252.9

[M+H-H2O]+

661.23890

241.5

[M+HCOO]-

723.23984

262.4

[M+CH3COO]-

737.25549

265.3

[M+Na-2H]-

699.21631

253.1

[M]+

678.24109

255.3

[M]-

678.24219

255.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe