PubChemLite - Bdbm9604 (C36H40F2O6)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1CO[C@H](COCC2=CC=CC=C2F)[C@H]([C@@H]([C@@H](COCC3=CC=CC=C3F)OCC4=CC=CC=C4C)O)O

InChI

InChI=1S/C36H40F2O6/c1-25-11-3-5-13-27(25)21-43-33(23-41-19-29-15-7-9-17-31(29)37)35(39)36(40)34(44-22-28-14-6-4-12-26(28)2)24-42-20-30-16-8-10-18-32(30)38/h3-18,33-36,39-40H,19-24H2,1-2H3/t33-,34-,35-,36-/m1/s1

InChIKey

GRBZOMGFLUVFQC-MGXDLYCJSA-N

Compound name

(2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(2-methylphenyl)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]+	607.28658	250.9
[M+Na]+	629.26852	250.0
[M-H]-	605.27202	255.8
[M+NH4]+	624.31312	249.7
[M+K]+	645.24246	245.5
[M+H-H2O]+	589.27656	235.7
[M+HCOO]-	651.27750	261.3
[M+CH3COO]-	665.29315	258.6
[M+Na-2H]-	627.25397	242.8
[M]+	606.27875	253.1
[M]-	606.27985	253.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.28658

250.9

[M+Na]+

629.26852

250.0

[M-H]-

605.27202

255.8

[M+NH4]+

624.31312

249.7

[M+K]+

645.24246

245.5

[M+H-H2O]+

589.27656

235.7

[M+HCOO]-

651.27750

261.3

[M+CH3COO]-

665.29315

258.6

[M+Na-2H]-

627.25397

242.8

[M]+

606.27875

253.1

[M]-

606.27985

253.1

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

Bdbm9604

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe