PubChemLite - Schembl8365388 (C44H41BrO8)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=CC(=C1OCC2=CC=CC=C2)OCC3=CC=CC=C3)CO)C4=C(C(=C(C(=C4OC)OCC5=CC=CC=C5)OCC6=CC=CC=C6)Br)CO

InChI

InChI=1S/C44H41BrO8/c1-48-41-37(34(24-46)23-36(50-26-30-15-7-3-8-16-30)40(41)51-27-31-17-9-4-10-18-31)38-35(25-47)39(45)43(52-28-32-19-11-5-12-20-32)44(42(38)49-2)53-29-33-21-13-6-14-22-33/h3-23,46-47H,24-29H2,1-2H3

InChIKey

HOYLWYVHXBBLBO-UHFFFAOYSA-N

Compound name

[2-[3-bromo-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)phenyl]methanol

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]+	777.20578	285.8
[M+Na]+	799.18772	287.6
[M-H]-	775.19122	300.4
[M+NH4]+	794.23232	281.6
[M+K]+	815.16166	279.2
[M+H-H2O]+	759.19576	275.0
[M+HCOO]-	821.19670	297.5
[M+CH3COO]-	835.21235	277.8
[M+Na-2H]-	797.17317	280.1
[M]+	776.19795	308.8
[M]-	776.19905	308.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.20578

285.8

[M+Na]+

799.18772

287.6

[M-H]-

775.19122

300.4

[M+NH4]+

794.23232

281.6

[M+K]+

815.16166

279.2

[M+H-H2O]+

759.19576

275.0

[M+HCOO]-

821.19670

297.5

[M+CH3COO]-

835.21235

277.8

[M+Na-2H]-

797.17317

280.1

[M]+

776.19795

308.8

[M]-

776.19905

308.8

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

Schembl8365388

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe