PubChemLite - Schembl2837614 (C23H24FN3O4)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OC)C3CCCN3C(=O)NC)C4=CC=C(C=C4)F

InChI

InChI=1S/C23H24FN3O4/c1-25-22(28)20-16-12-18(30-3)15(17-5-4-10-27(17)23(29)26-2)11-19(16)31-21(20)13-6-8-14(24)9-7-13/h6-9,11-12,17H,4-5,10H2,1-3H3,(H,25,28)(H,26,29)

InChIKey

OQHSHTFHAWFGHU-UHFFFAOYSA-N

Compound name

2-[2-(4-fluorophenyl)-5-methoxy-3-(methylcarbamoyl)-1-benzofuran-6-yl]-N-methylpyrrolidine-1-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]+	426.18236	201.4
[M+Na]+	448.16430	208.4
[M-H]-	424.16780	211.4
[M+NH4]+	443.20890	212.8
[M+K]+	464.13824	205.2
[M+H-H2O]+	408.17234	192.3
[M+HCOO]-	470.17328	221.7
[M+CH3COO]-	484.18893	232.3
[M+Na-2H]-	446.14975	198.7
[M]+	425.17453	204.1
[M]-	425.17563	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.18236

201.4

[M+Na]+

448.16430

208.4

[M-H]-

424.16780

211.4

[M+NH4]+

443.20890

212.8

[M+K]+

464.13824

205.2

[M+H-H2O]+

408.17234

192.3

[M+HCOO]-

470.17328

221.7

[M+CH3COO]-

484.18893

232.3

[M+Na-2H]-

446.14975

198.7

[M]+

425.17453

204.1

[M]-

425.17563

204.1

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

Schembl2837614

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe