PubChemLite - Chembl303761 (C44H40Br2O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=CC(=C1OCC2=CC=CC=C2)OCC3=CC=CC=C3)CBr)C4=C(C(=C(C=C4CBr)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OC

InChI

InChI=1S/C44H40Br2O6/c1-47-43-39(35(25-45)23-37(49-27-31-15-7-3-8-16-31)41(43)51-29-33-19-11-5-12-20-33)40-36(26-46)24-38(50-28-32-17-9-4-10-18-32)42(44(40)48-2)52-30-34-21-13-6-14-22-34/h3-24H,25-30H2,1-2H3

InChIKey

MLVBHWBLIAYGLA-UHFFFAOYSA-N

Compound name

1-(bromomethyl)-2-[6-(bromomethyl)-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)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]+	823.12642	272.4
[M+Na]+	845.10836	273.6
[M-H]-	821.11186	286.6
[M+NH4]+	840.15296	271.7
[M+K]+	861.08230	263.1
[M+H-H2O]+	805.11640	272.3
[M+HCOO]-	867.11734	282.1
[M+CH3COO]-	881.13299	275.8
[M+Na-2H]-	843.09381	267.4
[M]+	822.11859	308.7
[M]-	822.11969	308.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

823.12642

272.4

[M+Na]+

845.10836

273.6

[M-H]-

821.11186

286.6

[M+NH4]+

840.15296

271.7

[M+K]+

861.08230

263.1

[M+H-H2O]+

805.11640

272.3

[M+HCOO]-

867.11734

282.1

[M+CH3COO]-

881.13299

275.8

[M+Na-2H]-

843.09381

267.4

[M]+

822.11859

308.7

[M]-

822.11969

308.7

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

Chembl303761

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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