PubChemLite - Schembl2843957 (C25H30FN3O4)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)NCCN4CCOCC4

InChI

InChI=1S/C25H30FN3O4/c1-16(2)32-22-14-19-21(15-20(22)28-8-9-29-10-12-31-13-11-29)33-24(23(19)25(30)27-3)17-4-6-18(26)7-5-17/h4-7,14-16,28H,8-13H2,1-3H3,(H,27,30)

InChIKey

ULZMGHIARFUGBU-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-6-(2-morpholin-4-ylethylamino)-5-propan-2-yloxy-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]+	456.22933	213.3
[M+Na]+	478.21127	217.7
[M-H]-	454.21477	222.2
[M+NH4]+	473.25587	219.7
[M+K]+	494.18521	215.2
[M+H-H2O]+	438.21931	202.1
[M+HCOO]-	500.22025	229.3
[M+CH3COO]-	514.23590	239.7
[M+Na-2H]-	476.19672	212.0
[M]+	455.22150	215.2
[M]-	455.22260	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.22933

213.3

[M+Na]+

478.21127

217.7

[M-H]-

454.21477

222.2

[M+NH4]+

473.25587

219.7

[M+K]+

494.18521

215.2

[M+H-H2O]+

438.21931

202.1

[M+HCOO]-

500.22025

229.3

[M+CH3COO]-

514.23590

239.7

[M+Na-2H]-

476.19672

212.0

[M]+

455.22150

215.2

[M]-

455.22260

215.2

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

Schembl2843957

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe