PubChemLite - Schembl2869550 (C31H29FN4O4)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC3=NC=CN3CC4=CC=CC=C4)N5CCOCC5)C6=CC=C(C=C6)F

InChI

InChI=1S/C31H29FN4O4/c1-33-31(37)29-24-17-27(39-20-28-34-11-12-36(28)19-21-5-3-2-4-6-21)25(35-13-15-38-16-14-35)18-26(24)40-30(29)22-7-9-23(32)10-8-22/h2-12,17-18H,13-16,19-20H2,1H3,(H,33,37)

InChIKey

WZCKCVRAQXGSDO-UHFFFAOYSA-N

Compound name

5-[(1-benzylimidazol-2-yl)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]+	541.22458	228.4
[M+Na]+	563.20652	233.9
[M-H]-	539.21002	241.4
[M+NH4]+	558.25112	229.7
[M+K]+	579.18046	229.1
[M+H-H2O]+	523.21456	215.0
[M+HCOO]-	585.21550	242.4
[M+CH3COO]-	599.23115	234.7
[M+Na-2H]-	561.19197	224.2
[M]+	540.21675	230.2
[M]-	540.21785	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.22458

228.4

[M+Na]+

563.20652

233.9

[M-H]-

539.21002

241.4

[M+NH4]+

558.25112

229.7

[M+K]+

579.18046

229.1

[M+H-H2O]+

523.21456

215.0

[M+HCOO]-

585.21550

242.4

[M+CH3COO]-

599.23115

234.7

[M+Na-2H]-

561.19197

224.2

[M]+

540.21675

230.2

[M]-

540.21785

230.2

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

Schembl2869550

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe