PubChemLite - 1-piperazineacetamide, n-(2-((4-chloro-2-(2-chlorobenzoyl)phenyl)methylamino)-2-oxoethyl)-4-phenyl-, dihydrochloride, hydrate (C28H28Cl2N4O3)

Structural Information

Molecular Formula

SMILES

CN(C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2Cl)C(=O)CNC(=O)CN3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C28H28Cl2N4O3/c1-32(25-12-11-20(29)17-23(25)28(37)22-9-5-6-10-24(22)30)27(36)18-31-26(35)19-33-13-15-34(16-14-33)21-7-3-2-4-8-21/h2-12,17H,13-16,18-19H2,1H3,(H,31,35)

InChIKey

CCMFTHNXYIGRIH-UHFFFAOYSA-N

Compound name

N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]acetamide

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]+	539.16118	224.7
[M+Na]+	561.14312	227.1
[M-H]-	537.14662	233.4
[M+NH4]+	556.18772	227.2
[M+K]+	577.11706	220.7
[M+H-H2O]+	521.15116	212.1
[M+HCOO]-	583.15210	230.9
[M+CH3COO]-	597.16775	251.7
[M+Na-2H]-	559.12857	221.3
[M]+	538.15335	226.0
[M]-	538.15445	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.16118

224.7

[M+Na]+

561.14312

227.1

[M-H]-

537.14662

233.4

[M+NH4]+

556.18772

227.2

[M+K]+

577.11706

220.7

[M+H-H2O]+

521.15116

212.1

[M+HCOO]-

583.15210

230.9

[M+CH3COO]-

597.16775

251.7

[M+Na-2H]-

559.12857

221.3

[M]+

538.15335

226.0

[M]-

538.15445

226.0

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

1-piperazineacetamide, n-(2-((4-chloro-2-(2-chlorobenzoyl)phenyl)methylamino)-2-oxoethyl)-4-phenyl-, dihydrochloride, hydrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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