PubChemLite - Schembl2842287 (C25H24FN3O7S2)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)N(CC4=NC(=CS4)C(=O)O)S(=O)(=O)C

InChI

InChI=1S/C25H24FN3O7S2/c1-13(2)35-20-9-16-19(36-23(22(16)24(30)27-3)14-5-7-15(26)8-6-14)10-18(20)29(38(4,33)34)11-21-28-17(12-37-21)25(31)32/h5-10,12-13H,11H2,1-4H3,(H,27,30)(H,31,32)

InChIKey

APWAUJMABHLLHT-UHFFFAOYSA-N

Compound name

2-[[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-propan-2-yloxy-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-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]+	562.11122	230.0
[M+Na]+	584.09316	236.3
[M-H]-	560.09666	239.7
[M+NH4]+	579.13776	236.1
[M+K]+	600.06710	234.5
[M+H-H2O]+	544.10120	223.2
[M+HCOO]-	606.10214	239.7
[M+CH3COO]-	620.11779	252.8
[M+Na-2H]-	582.07861	228.2
[M]+	561.10339	240.8
[M]-	561.10449	240.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.11122

230.0

[M+Na]+

584.09316

236.3

[M-H]-

560.09666

239.7

[M+NH4]+

579.13776

236.1

[M+K]+

600.06710

234.5

[M+H-H2O]+

544.10120

223.2

[M+HCOO]-

606.10214

239.7

[M+CH3COO]-

620.11779

252.8

[M+Na-2H]-

582.07861

228.2

[M]+

561.10339

240.8

[M]-

561.10449

240.8

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

Schembl2842287

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe