PubChemLite - 1-({5-(4-chlorophenyl)-1-cyclohexyl-2-methyl-4-[(4-methylpiperazinyl)methyl]pyrrol-3-yl}methyl)-4-methylpiperazine (C29H44ClN5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(N1C2CCCCC2)C3=CC=C(C=C3)Cl)CN4CCN(CC4)C)CN5CCN(CC5)C

InChI

InChI=1S/C29H44ClN5/c1-23-27(21-33-17-13-31(2)14-18-33)28(22-34-19-15-32(3)16-20-34)29(24-9-11-25(30)12-10-24)35(23)26-7-5-4-6-8-26/h9-12,26H,4-8,13-22H2,1-3H3

InChIKey

PYTODFAYUMTBPX-UHFFFAOYSA-N

Compound name

1-[[2-(4-chlorophenyl)-1-cyclohexyl-5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-3-yl]methyl]-4-methylpiperazine

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]+	498.33580	233.5
[M+Na]+	520.31774	234.7
[M-H]-	496.32124	239.0
[M+NH4]+	515.36234	234.9
[M+K]+	536.29168	225.0
[M+H-H2O]+	480.32578	216.8
[M+HCOO]-	542.32672	232.3
[M+CH3COO]-	556.34237	235.5
[M+Na-2H]-	518.30319	221.5
[M]+	497.32797	224.6
[M]-	497.32907	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.33580

233.5

[M+Na]+

520.31774

234.7

[M-H]-

496.32124

239.0

[M+NH4]+

515.36234

234.9

[M+K]+

536.29168

225.0

[M+H-H2O]+

480.32578

216.8

[M+HCOO]-

542.32672

232.3

[M+CH3COO]-

556.34237

235.5

[M+Na-2H]-

518.30319

221.5

[M]+

497.32797

224.6

[M]-

497.32907

224.6

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

1-({5-(4-chlorophenyl)-1-cyclohexyl-2-methyl-4-[(4-methylpiperazinyl)methyl]pyrrol-3-yl}methyl)-4-methylpiperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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