PubChemLite - Schembl2840557 (C26H22FN3O5S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC3=CC(=CC=C3)C#N)N(C)S(=O)(=O)C)C4=CC=C(C=C4)F

InChI

InChI=1S/C26H22FN3O5S/c1-29-26(31)24-20-12-23(34-15-17-6-4-5-16(11-17)14-28)21(30(2)36(3,32)33)13-22(20)35-25(24)18-7-9-19(27)10-8-18/h4-13H,15H2,1-3H3,(H,29,31)

InChIKey

VOVPWPPFVBXZHY-UHFFFAOYSA-N

Compound name

5-[(3-cyanophenyl)methoxy]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-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]+	508.13371	235.5
[M+Na]+	530.11565	246.0
[M-H]-	506.11915	244.7
[M+NH4]+	525.16025	242.4
[M+K]+	546.08959	240.6
[M+H-H2O]+	490.12369	219.0
[M+HCOO]-	552.12463	249.0
[M+CH3COO]-	566.14028	253.0
[M+Na-2H]-	528.10110	234.0
[M]+	507.12588	237.7
[M]-	507.12698	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.13371

235.5

[M+Na]+

530.11565

246.0

[M-H]-

506.11915

244.7

[M+NH4]+

525.16025

242.4

[M+K]+

546.08959

240.6

[M+H-H2O]+

490.12369

219.0

[M+HCOO]-

552.12463

249.0

[M+CH3COO]-

566.14028

253.0

[M+Na-2H]-

528.10110

234.0

[M]+

507.12588

237.7

[M]-

507.12698

237.7

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

Schembl2840557

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe