PubChemLite - Schembl2839923 (C28H26F2N2O4)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=C(C=C1)F)OC2=C(C=C3C(=C2)C(=C(O3)C4=CC=C(C=C4)F)C(=O)NC)N5CCOCC5

InChI

InChI=1S/C28H26F2N2O4/c1-17(18-3-7-20(29)8-4-18)35-25-15-22-24(16-23(25)32-11-13-34-14-12-32)36-27(26(22)28(33)31-2)19-5-9-21(30)10-6-19/h3-10,15-17H,11-14H2,1-2H3,(H,31,33)

InChIKey

DXNAAOCPVLWOCS-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)ethoxy]-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]+	493.19335	221.3
[M+Na]+	515.17529	227.4
[M-H]-	491.17879	232.2
[M+NH4]+	510.21989	225.9
[M+K]+	531.14923	223.6
[M+H-H2O]+	475.18333	208.2
[M+HCOO]-	537.18427	235.1
[M+CH3COO]-	551.19992	228.5
[M+Na-2H]-	513.16074	218.1
[M]+	492.18552	221.5
[M]-	492.18662	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.19335

221.3

[M+Na]+

515.17529

227.4

[M-H]-

491.17879

232.2

[M+NH4]+

510.21989

225.9

[M+K]+

531.14923

223.6

[M+H-H2O]+

475.18333

208.2

[M+HCOO]-

537.18427

235.1

[M+CH3COO]-

551.19992

228.5

[M+Na-2H]-

513.16074

218.1

[M]+

492.18552

221.5

[M]-

492.18662

221.5

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

Schembl2839923

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe