PubChemLite - Bdbm9596 (C34H36Br2O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H36Br2O6/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

KFMWTEWGLQXXJV-YFRBGRBWSA-N

Compound name

(2R,3S,4S,5R)-1,6-bis[(4-bromophenyl)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]+	699.09508	240.4
[M+Na]+	721.07702	239.5
[M-H]-	697.08052	248.4
[M+NH4]+	716.12162	242.7
[M+K]+	737.05096	227.0
[M+H-H2O]+	681.08506	243.6
[M+HCOO]-	743.08600	247.2
[M+CH3COO]-	757.10165	255.0
[M+Na-2H]-	719.06247	236.5
[M]+	698.08725	274.8
[M]-	698.08835	274.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.09508

240.4

[M+Na]+

721.07702

239.5

[M-H]-

697.08052

248.4

[M+NH4]+

716.12162

242.7

[M+K]+

737.05096

227.0

[M+H-H2O]+

681.08506

243.6

[M+HCOO]-

743.08600

247.2

[M+CH3COO]-

757.10165

255.0

[M+Na-2H]-

719.06247

236.5

[M]+

698.08725

274.8

[M]-

698.08835

274.8

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

Bdbm9596

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe