PubChemLite - 1-imidazolidineacetic acid, 2,5-dioxo-4,4-diphenyl-3-(2-hydroxy-3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)-, ethyl ester, dihydrochloride (C28H36N4O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CN1C(=O)C(N(C1=O)CC(CN2CCN(CC2)CCO)O)(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C28H36N4O6/c1-2-38-25(35)21-31-26(36)28(22-9-5-3-6-10-22,23-11-7-4-8-12-23)32(27(31)37)20-24(34)19-30-15-13-29(14-16-30)17-18-33/h3-12,24,33-34H,2,13-21H2,1H3

InChIKey

BZJIIACQWSZQTG-UHFFFAOYSA-N

Compound name

ethyl 2-[3-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2,5-dioxo-4,4-diphenylimidazolidin-1-yl]acetate

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]+	525.27078	225.3
[M+Na]+	547.25272	226.4
[M-H]-	523.25622	228.8
[M+NH4]+	542.29732	226.5
[M+K]+	563.22666	221.5
[M+H-H2O]+	507.26076	212.8
[M+HCOO]-	569.26170	232.2
[M+CH3COO]-	583.27735	240.4
[M+Na-2H]-	545.23817	219.0
[M]+	524.26295	223.2
[M]-	524.26405	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.27078

225.3

[M+Na]+

547.25272

226.4

[M-H]-

523.25622

228.8

[M+NH4]+

542.29732

226.5

[M+K]+

563.22666

221.5

[M+H-H2O]+

507.26076

212.8

[M+HCOO]-

569.26170

232.2

[M+CH3COO]-

583.27735

240.4

[M+Na-2H]-

545.23817

219.0

[M]+

524.26295

223.2

[M]-

524.26405

223.2

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

1-imidazolidineacetic acid, 2,5-dioxo-4,4-diphenyl-3-(2-hydroxy-3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)-, ethyl ester, dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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