PubChemLite - 4-[2-(4-fluoro-phenyl)-6-(methanesulfonyl-methyl-amino)-3-methylcarbamoyl-benzofuran-5-yloxymethyl]-2-hydroxy-benzoic acid (C26H23FN2O8S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H23FN2O8S/c1-28-25(31)23-18-11-22(36-13-14-4-9-17(26(32)33)20(30)10-14)19(29(2)38(3,34)35)12-21(18)37-24(23)15-5-7-16(27)8-6-15/h4-12,30H,13H2,1-3H3,(H,28,31)(H,32,33)

InChIKey

ARALBWARIRWGOD-UHFFFAOYSA-N

Compound name

4-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]oxymethyl]-2-hydroxybenzoic acid

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]+	543.12318	225.3
[M+Na]+	565.10512	231.7
[M-H]-	541.10862	235.1
[M+NH4]+	560.14972	230.4
[M+K]+	581.07906	230.5
[M+H-H2O]+	525.11316	216.0
[M+HCOO]-	587.11410	239.4
[M+CH3COO]-	601.12975	251.5
[M+Na-2H]-	563.09057	225.2
[M]+	542.11535	234.4
[M]-	542.11645	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.12318

225.3

[M+Na]+

565.10512

231.7

[M-H]-

541.10862

235.1

[M+NH4]+

560.14972

230.4

[M+K]+

581.07906

230.5

[M+H-H2O]+

525.11316

216.0

[M+HCOO]-

587.11410

239.4

[M+CH3COO]-

601.12975

251.5

[M+Na-2H]-

563.09057

225.2

[M]+

542.11535

234.4

[M]-

542.11645

234.4

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

4-[2-(4-fluoro-phenyl)-6-(methanesulfonyl-methyl-amino)-3-methylcarbamoyl-benzofuran-5-yloxymethyl]-2-hydroxy-benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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