PubChemLite - Bdbm9591 (C34H36F2O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H36F2O6/c35-29-15-11-27(12-16-29)19-39-23-31(41-21-25-7-3-1-4-8-25)33(37)34(38)32(42-22-26-9-5-2-6-10-26)24-40-20-28-13-17-30(36)18-14-28/h1-18,31-34,37-38H,19-24H2/t31-,32-,33-,34-/m1/s1

InChIKey

AXAUYVWPLNHIEH-YFRBGRBWSA-N

Compound name

(2R,3S,4S,5R)-1,6-bis[(4-fluorophenyl)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]+	579.25528	241.2
[M+Na]+	601.23722	239.5
[M-H]-	577.24072	245.7
[M+NH4]+	596.28182	240.6
[M+K]+	617.21116	234.9
[M+H-H2O]+	561.24526	226.2
[M+HCOO]-	623.24620	252.4
[M+CH3COO]-	637.26185	250.5
[M+Na-2H]-	599.22267	235.6
[M]+	578.24745	241.9
[M]-	578.24855	241.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.25528

241.2

[M+Na]+

601.23722

239.5

[M-H]-

577.24072

245.7

[M+NH4]+

596.28182

240.6

[M+K]+

617.21116

234.9

[M+H-H2O]+

561.24526

226.2

[M+HCOO]-

623.24620

252.4

[M+CH3COO]-

637.26185

250.5

[M+Na-2H]-

599.22267

235.6

[M]+

578.24745

241.9

[M]-

578.24855

241.9

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

Bdbm9591

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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