PubChemLite - Schembl2836187 (C26H25FN2O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H25FN2O6S/c1-28-26(30)24-20-13-23(34-15-16-6-5-7-19(12-16)33-3)21(29(2)36(4,31)32)14-22(20)35-25(24)17-8-10-18(27)11-9-17/h5-14H,15H2,1-4H3,(H,28,30)

InChIKey

XDFYBVKLFYEQLP-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methoxy]-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]+	513.14898	223.0
[M+Na]+	535.13092	230.9
[M-H]-	511.13442	235.3
[M+NH4]+	530.17552	231.1
[M+K]+	551.10486	228.8
[M+H-H2O]+	495.13896	213.0
[M+HCOO]-	557.13990	240.8
[M+CH3COO]-	571.15555	248.9
[M+Na-2H]-	533.11637	223.9
[M]+	512.14115	233.6
[M]-	512.14225	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.14898

223.0

[M+Na]+

535.13092

230.9

[M-H]-

511.13442

235.3

[M+NH4]+

530.17552

231.1

[M+K]+

551.10486

228.8

[M+H-H2O]+

495.13896

213.0

[M+HCOO]-

557.13990

240.8

[M+CH3COO]-

571.15555

248.9

[M+Na-2H]-

533.11637

223.9

[M]+

512.14115

233.6

[M]-

512.14225

233.6

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

Schembl2836187

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe