PubChemLite - 1-({5-(4-chlorophenyl)-2-methyl-4-[(4-methylpiperazinyl)methyl]-1-benzylpyrrol-3-yl}methyl)-4-methylpiperazine (C30H40ClN5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(N1CC2=CC=CC=C2)C3=CC=C(C=C3)Cl)CN4CCN(CC4)C)CN5CCN(CC5)C

InChI

InChI=1S/C30H40ClN5/c1-24-28(22-34-17-13-32(2)14-18-34)29(23-35-19-15-33(3)16-20-35)30(26-9-11-27(31)12-10-26)36(24)21-25-7-5-4-6-8-25/h4-12H,13-23H2,1-3H3

InChIKey

WRSMFWOUNALSOO-UHFFFAOYSA-N

Compound name

1-[[1-benzyl-2-(4-chlorophenyl)-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]+	506.30448	233.4
[M+Na]+	528.28642	237.2
[M-H]-	504.28992	240.0
[M+NH4]+	523.33102	234.7
[M+K]+	544.26036	226.6
[M+H-H2O]+	488.29446	216.7
[M+HCOO]-	550.29540	236.0
[M+CH3COO]-	564.31105	236.7
[M+Na-2H]-	526.27187	224.1
[M]+	505.29665	229.0
[M]-	505.29775	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.30448

233.4

[M+Na]+

528.28642

237.2

[M-H]-

504.28992

240.0

[M+NH4]+

523.33102

234.7

[M+K]+

544.26036

226.6

[M+H-H2O]+

488.29446

216.7

[M+HCOO]-

550.29540

236.0

[M+CH3COO]-

564.31105

236.7

[M+Na-2H]-

526.27187

224.1

[M]+

505.29665

229.0

[M]-

505.29775

229.0

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)-2-methyl-4-[(4-methylpiperazinyl)methyl]-1-benzylpyrrol-3-yl}methyl)-4-methylpiperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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