PubChemLite - Schembl2842591 (C31H27Br2FN4O5S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC3=NC(=CC=C3)CBr)N(CC4=NC(=CC=C4)CBr)S(=O)(=O)C)C5=CC=C(C=C5)F

InChI

InChI=1S/C31H27Br2FN4O5S/c1-35-31(39)29-25-13-28(42-18-24-8-4-6-22(16-33)37-24)26(14-27(25)43-30(29)19-9-11-20(34)12-10-19)38(44(2,40)41)17-23-7-3-5-21(15-32)36-23/h3-14H,15-18H2,1-2H3,(H,35,39)

InChIKey

XNQOBTBEODNFFJ-UHFFFAOYSA-N

Compound name

5-[[6-(bromomethyl)pyridin-2-yl]methoxy]-6-[[6-(bromomethyl)pyridin-2-yl]methyl-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

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]+	745.01258	229.4
[M+Na]+	766.99452	236.4
[M-H]-	742.99802	241.8
[M+NH4]+	762.03912	232.8
[M+K]+	782.96846	223.7
[M+H-H2O]+	727.00256	233.0
[M+HCOO]-	789.00350	237.8
[M+CH3COO]-	803.01915	268.2
[M+Na-2H]-	764.97997	230.9
[M]+	744.00475	268.9
[M]-	744.00585	268.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

745.01258

229.4

[M+Na]+

766.99452

236.4

[M-H]-

742.99802

241.8

[M+NH4]+

762.03912

232.8

[M+K]+

782.96846

223.7

[M+H-H2O]+

727.00256

233.0

[M+HCOO]-

789.00350

237.8

[M+CH3COO]-

803.01915

268.2

[M+Na-2H]-

764.97997

230.9

[M]+

744.00475

268.9

[M]-

744.00585

268.9

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

Schembl2842591

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe