PubChemLite - Schembl2840261 (C28H24FN3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H24FN3O4/c1-31-28(33)26-22-14-25(35-17-19-4-2-18(16-30)3-5-19)23(32-10-12-34-13-11-32)15-24(22)36-27(26)20-6-8-21(29)9-7-20/h2-9,14-15H,10-13,17H2,1H3,(H,31,33)

InChIKey

LEXLKVZAAFTRRV-UHFFFAOYSA-N

Compound name

5-[(4-cyanophenyl)methoxy]-2-(4-fluorophenyl)-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]+	486.18236	219.8
[M+Na]+	508.16430	229.1
[M-H]-	484.16780	227.9
[M+NH4]+	503.20890	223.6
[M+K]+	524.13824	221.0
[M+H-H2O]+	468.17234	201.0
[M+HCOO]-	530.17328	232.1
[M+CH3COO]-	544.18893	225.6
[M+Na-2H]-	506.14975	217.6
[M]+	485.17453	215.4
[M]-	485.17563	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.18236

219.8

[M+Na]+

508.16430

229.1

[M-H]-

484.16780

227.9

[M+NH4]+

503.20890

223.6

[M+K]+

524.13824

221.0

[M+H-H2O]+

468.17234

201.0

[M+HCOO]-

530.17328

232.1

[M+CH3COO]-

544.18893

225.6

[M+Na-2H]-

506.14975

217.6

[M]+

485.17453

215.4

[M]-

485.17563

215.4

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

Schembl2840261

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe