PubChemLite - Bdbm9594 (C34H34F4O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CO[C@H](COCC2=C(C=CC=C2F)F)[C@H]([C@@H]([C@@H](COCC3=C(C=CC=C3F)F)OCC4=CC=CC=C4)O)O

InChI

InChI=1S/C34H34F4O6/c35-27-13-7-14-28(36)25(27)19-41-21-31(43-17-23-9-3-1-4-10-23)33(39)34(40)32(44-18-24-11-5-2-6-12-24)22-42-20-26-29(37)15-8-16-30(26)38/h1-16,31-34,39-40H,17-22H2/t31-,32-,33-,34-/m1/s1

InChIKey

DVEQPSCMYNJPPE-YFRBGRBWSA-N

Compound name

(2R,3S,4S,5R)-1,6-bis[(2,6-difluorophenyl)methoxy]-2,5-bis(phenylmethoxy)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]+	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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Bdbm9594

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe