PubChemLite - (2r,3s,4s,5r)-1,2,5,6-tetrakis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol (C38H34F12O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1COC[C@H]([C@H]([C@@H]([C@@H](COCC2=CC=C(C=C2)C(F)(F)F)OCC3=CC=C(C=C3)C(F)(F)F)O)O)OCC4=CC=C(C=C4)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C38H34F12O6/c39-35(40,41)27-9-1-23(2-10-27)17-53-21-31(55-19-25-5-13-29(14-6-25)37(45,46)47)33(51)34(52)32(56-20-26-7-15-30(16-8-26)38(48,49)50)22-54-18-24-3-11-28(12-4-24)36(42,43)44/h1-16,31-34,51-52H,17-22H2/t31-,32-,33-,34-/m1/s1

InChIKey

FYKYGZKLICONGQ-YFRBGRBWSA-N

Compound name

(2R,3S,4S,5R)-1,2,5,6-tetrakis[[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]+	815.22368	281.8
[M+Na]+	837.20562	283.2
[M-H]-	813.20912	275.2
[M+NH4]+	832.25022	273.2
[M+K]+	853.17956	277.5
[M+H-H2O]+	797.21366	260.6
[M+HCOO]-	859.21460	275.5
[M+CH3COO]-	873.23025	285.2
[M+Na-2H]-	835.19107	273.6
[M]+	814.21585	270.9
[M]-	814.21695	270.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

815.22368

281.8

[M+Na]+

837.20562

283.2

[M-H]-

813.20912

275.2

[M+NH4]+

832.25022

273.2

[M+K]+

853.17956

277.5

[M+H-H2O]+

797.21366

260.6

[M+HCOO]-

859.21460

275.5

[M+CH3COO]-

873.23025

285.2

[M+Na-2H]-

835.19107

273.6

[M]+

814.21585

270.9

[M]-

814.21695

270.9

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)-1,2,5,6-tetrakis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe