PubChemLite - Schembl2838819 (C28H27FN2O5)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC3=CC(=CC=C3)OC)N4CCOCC4)C5=CC=C(C=C5)F

InChI

InChI=1S/C28H27FN2O5/c1-30-28(32)26-22-15-25(35-17-18-4-3-5-21(14-18)33-2)23(31-10-12-34-13-11-31)16-24(22)36-27(26)19-6-8-20(29)9-7-19/h3-9,14-16H,10-13,17H2,1-2H3,(H,30,32)

InChIKey

QTCCWNIVZROUMZ-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methoxy]-N-methyl-6-morpholin-4-yl-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]+	491.19768	220.0
[M+Na]+	513.17962	226.1
[M-H]-	489.18312	232.3
[M+NH4]+	508.22422	224.8
[M+K]+	529.15356	223.1
[M+H-H2O]+	473.18766	207.5
[M+HCOO]-	535.18860	236.0
[M+CH3COO]-	549.20425	227.8
[M+Na-2H]-	511.16507	218.8
[M]+	490.18985	223.0
[M]-	490.19095	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.19768

220.0

[M+Na]+

513.17962

226.1

[M-H]-

489.18312

232.3

[M+NH4]+

508.22422

224.8

[M+K]+

529.15356

223.1

[M+H-H2O]+

473.18766

207.5

[M+HCOO]-

535.18860

236.0

[M+CH3COO]-

549.20425

227.8

[M+Na-2H]-

511.16507

218.8

[M]+

490.18985

223.0

[M]-

490.19095

223.0

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

Schembl2838819

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe