PubChemLite - 129536-41-0 (C49H43BrO6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2=CC(=CC(=C2)COC3=CC(=CC(=C3)CBr)OCC4=CC(=CC(=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7

InChI

InChI=1S/C49H43BrO6/c50-30-41-21-44(55-35-42-23-46(51-31-37-13-5-1-6-14-37)28-47(24-42)52-32-38-15-7-2-8-16-38)27-45(22-41)56-36-43-25-48(53-33-39-17-9-3-10-18-39)29-49(26-43)54-34-40-19-11-4-12-20-40/h1-29H,30-36H2

InChIKey

WEIQDYRDUFADRJ-UHFFFAOYSA-N

Compound name

1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(bromomethyl)benzene

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]+	807.23158	294.4
[M+Na]+	829.21352	304.8
[M+NH4]+	824.25812	297.1
[M+K]+	845.18746	295.2
[M-H]-	805.21702	306.1
[M+Na-2H]-	827.19897	304.3
[M]+	806.22375	298.8
[M]-	806.22485	298.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

807.23158

294.4

[M+Na]+

829.21352

304.8

[M+NH4]+

824.25812

297.1

[M+K]+

845.18746

295.2

[M-H]-

805.21702

306.1

[M+Na-2H]-

827.19897

304.3

[M]+

806.22375

298.8

[M]-

806.22485

298.8

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

129536-41-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe