PubChemLite - Schembl2839772 (C26H22F2N2O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H22F2N2O6S/c1-29-26(32)24-19-12-23(35-14-21(31)15-4-8-17(27)9-5-15)20(30(2)37(3,33)34)13-22(19)36-25(24)16-6-10-18(28)11-7-16/h4-13H,14H2,1-3H3,(H,29,32)

InChIKey

HJLMQVHOIJMXBI-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-5-[2-(4-fluorophenyl)-2-oxoethoxy]-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]+	529.12392	224.7
[M+Na]+	551.10586	232.5
[M-H]-	527.10936	235.7
[M+NH4]+	546.15046	231.9
[M+K]+	567.07980	230.1
[M+H-H2O]+	511.11390	214.0
[M+HCOO]-	573.11484	240.6
[M+CH3COO]-	587.13049	251.7
[M+Na-2H]-	549.09131	224.2
[M]+	528.11609	233.2
[M]-	528.11719	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.12392

224.7

[M+Na]+

551.10586

232.5

[M-H]-

527.10936

235.7

[M+NH4]+

546.15046

231.9

[M+K]+

567.07980

230.1

[M+H-H2O]+

511.11390

214.0

[M+HCOO]-

573.11484

240.6

[M+CH3COO]-

587.13049

251.7

[M+Na-2H]-

549.09131

224.2

[M]+

528.11609

233.2

[M]-

528.11719

233.2

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

Schembl2839772

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe