PubChemLite - Schembl2839959 (C27H24F2N2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H24F2N2O4/c1-30-27(32)25-21-14-24(34-16-17-2-6-19(28)7-3-17)22(31-10-12-33-13-11-31)15-23(21)35-26(25)18-4-8-20(29)9-5-18/h2-9,14-15H,10-13,16H2,1H3,(H,30,32)

InChIKey

VEFFVFUSMQROGC-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxy]-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]+	479.17768	216.8
[M+Na]+	501.15962	223.8
[M-H]-	477.16312	227.9
[M+NH4]+	496.20422	222.2
[M+K]+	517.13356	219.5
[M+H-H2O]+	461.16766	203.7
[M+HCOO]-	523.16860	232.0
[M+CH3COO]-	537.18425	224.6
[M+Na-2H]-	499.14507	215.2
[M]+	478.16985	217.3
[M]-	478.17095	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.17768

216.8

[M+Na]+

501.15962

223.8

[M-H]-

477.16312

227.9

[M+NH4]+

496.20422

222.2

[M+K]+

517.13356

219.5

[M+H-H2O]+

461.16766

203.7

[M+HCOO]-

523.16860

232.0

[M+CH3COO]-

537.18425

224.6

[M+Na-2H]-

499.14507

215.2

[M]+

478.16985

217.3

[M]-

478.17095

217.3

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

Schembl2839959

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe