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	216.9
[M+Na]+	504.22576	216.7
[M-H]-	480.22926	222.1
[M+NH4]+	499.27036	217.7
[M+K]+	520.19970	209.7
[M+H-H2O]+	464.23380	202.0
[M+HCOO]-	526.23474	225.1
[M+CH3COO]-	540.25039	220.3
[M+Na-2H]-	502.21121	216.6
[M]+	481.23599	211.5
[M]-	481.23709	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.24382

216.9

[M+Na]+

504.22576

216.7

[M-H]-

480.22926

222.1

[M+NH4]+

499.27036

217.7

[M+K]+

520.19970

209.7

[M+H-H2O]+

464.23380

202.0

[M+HCOO]-

526.23474

225.1

[M+CH3COO]-

540.25039

220.3

[M+Na-2H]-

502.21121

216.6

[M]+

481.23599

211.5

[M]-

481.23709

211.5

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

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