PubChemLite - Schembl2839134 (C23H20FN3O7S2)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC3=NC(=CS3)C(=O)O)N(C)S(=O)(=O)C)C4=CC=C(C=C4)F

InChI

InChI=1S/C23H20FN3O7S2/c1-25-22(28)20-14-8-18(33-10-19-26-15(11-35-19)23(29)30)16(27(2)36(3,31)32)9-17(14)34-21(20)12-4-6-13(24)7-5-12/h4-9,11H,10H2,1-3H3,(H,25,28)(H,29,30)

InChIKey

ILCJCDBTEWMKJR-UHFFFAOYSA-N

Compound name

2-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]oxymethyl]-1,3-thiazole-4-carboxylic 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]+	534.07998	222.4
[M+Na]+	556.06192	230.2
[M-H]-	532.06542	232.5
[M+NH4]+	551.10652	229.8
[M+K]+	572.03586	227.9
[M+H-H2O]+	516.06996	215.7
[M+HCOO]-	578.07090	233.8
[M+CH3COO]-	592.08655	246.5
[M+Na-2H]-	554.04737	222.1
[M]+	533.07215	233.2
[M]-	533.07325	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.07998

222.4

[M+Na]+

556.06192

230.2

[M-H]-

532.06542

232.5

[M+NH4]+

551.10652

229.8

[M+K]+

572.03586

227.9

[M+H-H2O]+

516.06996

215.7

[M+HCOO]-

578.07090

233.8

[M+CH3COO]-

592.08655

246.5

[M+Na-2H]-

554.04737

222.1

[M]+

533.07215

233.2

[M]-

533.07325

233.2

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

Schembl2839134

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe