PubChemLite - Dofequidar (C30H31N3O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC(COC2=CC=CC3=C2C=CC=N3)O)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2

InChIKey

KLWUUPVJTLHYIM-UHFFFAOYSA-N

Compound name

1-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylethanone

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]+	482.24382	219.4
[M+Na]+	504.22576	234.0
[M+NH4]+	499.27036	225.4
[M+K]+	520.19970	225.2
[M-H]-	480.22926	226.1
[M+Na-2H]-	502.21121	228.8
[M]+	481.23599	223.4
[M]-	481.23709	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.24382

219.4

[M+Na]+

504.22576

234.0

[M+NH4]+

499.27036

225.4

[M+K]+

520.19970

225.2

[M-H]-

480.22926

226.1

[M+Na-2H]-

502.21121

228.8

[M]+

481.23599

223.4

[M]-

481.23709

223.4

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

Dofequidar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe