PubChemLite - Cor 3443 (C28H30FN3O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C(C=C1)C(OC2=O)NC3=CC=CC=C3CCN4CCN(CC4)C5=CC=C(C=C5)F)OC

InChI

InChI=1S/C28H30FN3O4/c1-34-24-12-11-22-25(26(24)35-2)28(33)36-27(22)30-23-6-4-3-5-19(23)13-14-31-15-17-32(18-16-31)21-9-7-20(29)8-10-21/h3-12,27,30H,13-18H2,1-2H3

InChIKey

IMCDCMLBOSRDPN-UHFFFAOYSA-N

Compound name

3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]anilino]-6,7-dimethoxy-3H-2-benzofuran-1-one

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]+	492.22933	221.5
[M+Na]+	514.21127	226.6
[M-H]-	490.21477	231.1
[M+NH4]+	509.25587	226.2
[M+K]+	530.18521	221.2
[M+H-H2O]+	474.21931	207.9
[M+HCOO]-	536.22025	235.1
[M+CH3COO]-	550.23590	227.9
[M+Na-2H]-	512.19672	218.2
[M]+	491.22150	221.2
[M]-	491.22260	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.22933

221.5

[M+Na]+

514.21127

226.6

[M-H]-

490.21477

231.1

[M+NH4]+

509.25587

226.2

[M+K]+

530.18521

221.2

[M+H-H2O]+

474.21931

207.9

[M+HCOO]-

536.22025

235.1

[M+CH3COO]-

550.23590

227.9

[M+Na-2H]-

512.19672

218.2

[M]+

491.22150

221.2

[M]-

491.22260

221.2

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

Cor 3443

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe