PubChemLite - 5-(4-cyano-benzyloxy)-2-(4-fluoro-phenyl)-6-(methanesulfonyl-methoxymethyl-amino)-benzofuran-3-carboxylic acid methylamide (C27H24FN3O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H24FN3O6S/c1-30-27(32)25-21-12-24(36-15-18-6-4-17(14-29)5-7-18)22(31(35-2)16-38(3,33)34)13-23(21)37-26(25)19-8-10-20(28)11-9-19/h4-13H,15-16H2,1-3H3,(H,30,32)

InChIKey

KVZLUZZFMKWWEP-UHFFFAOYSA-N

Compound name

5-[(4-cyanophenyl)methoxy]-2-(4-fluorophenyl)-6-[methoxy(methylsulfonylmethyl)amino]-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]+	538.14424	240.8
[M+Na]+	560.12618	250.5
[M-H]-	536.12968	249.8
[M+NH4]+	555.17078	246.5
[M+K]+	576.10012	245.8
[M+H-H2O]+	520.13422	224.0
[M+HCOO]-	582.13516	254.2
[M+CH3COO]-	596.15081	257.5
[M+Na-2H]-	558.11163	239.4
[M]+	537.13641	244.5
[M]-	537.13751	244.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.14424

240.8

[M+Na]+

560.12618

250.5

[M-H]-

536.12968

249.8

[M+NH4]+

555.17078

246.5

[M+K]+

576.10012

245.8

[M+H-H2O]+

520.13422

224.0

[M+HCOO]-

582.13516

254.2

[M+CH3COO]-

596.15081

257.5

[M+Na-2H]-

558.11163

239.4

[M]+

537.13641

244.5

[M]-

537.13751

244.5

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

5-(4-cyano-benzyloxy)-2-(4-fluoro-phenyl)-6-(methanesulfonyl-methoxymethyl-amino)-benzofuran-3-carboxylic acid methylamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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