PubChemLite - 1-piperazineacetamide, 4-((1-(3-(4-chlorophenyl)-3-oxopropyl)-1h-benzimidazol-2-yl)methyl)-n-(1-methylethyl)-, (z)-2-butenedioate, hydrate (1:2:1) (C26H32ClN5O2)

Structural Information

Molecular Formula

SMILES

CC(C)C1CN(CCN1CC2=NC3=CC=CC=C3N2CCC(=O)C4=CC=C(C=C4)Cl)CC(=O)N

InChI

InChI=1S/C26H32ClN5O2/c1-18(2)23-15-30(16-25(28)34)13-14-31(23)17-26-29-21-5-3-4-6-22(21)32(26)12-11-24(33)19-7-9-20(27)10-8-19/h3-10,18,23H,11-17H2,1-2H3,(H2,28,34)

InChIKey

LGLZTHFLQQIOQN-UHFFFAOYSA-N

Compound name

2-[4-[[1-[3-(4-chlorophenyl)-3-oxopropyl]benzimidazol-2-yl]methyl]-3-propan-2-ylpiperazin-1-yl]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]+	482.23174	218.5
[M+Na]+	504.21368	223.6
[M-H]-	480.21718	222.7
[M+NH4]+	499.25828	223.2
[M+K]+	520.18762	215.8
[M+H-H2O]+	464.22172	206.4
[M+HCOO]-	526.22266	225.7
[M+CH3COO]-	540.23831	241.3
[M+Na-2H]-	502.19913	213.4
[M]+	481.22391	219.9
[M]-	481.22501	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.23174

218.5

[M+Na]+

504.21368

223.6

[M-H]-

480.21718

222.7

[M+NH4]+

499.25828

223.2

[M+K]+

520.18762

215.8

[M+H-H2O]+

464.22172

206.4

[M+HCOO]-

526.22266

225.7

[M+CH3COO]-

540.23831

241.3

[M+Na-2H]-

502.19913

213.4

[M]+

481.22391

219.9

[M]-

481.22501

219.9

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

1-piperazineacetamide, 4-((1-(3-(4-chlorophenyl)-3-oxopropyl)-1h-benzimidazol-2-yl)methyl)-n-(1-methylethyl)-, (z)-2-butenedioate, hydrate (1:2:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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