1-piperazineacetamide, 4-((1-(3-(2-methoxyphenyl)-3-oxopropyl)-1h-benzimidazol-2-yl)methyl)-n-(1-methylethyl)-, (z)-2-butenedioate (1:2) (C27H35N5O3)

Structural Information

Molecular Formula

SMILES

CC(C)C1CN(CCN1CC2=NC3=CC=CC=C3N2CCC(=O)C4=CC=CC=C4OC)CC(=O)N

InChI

InChI=1S/C27H35N5O3/c1-19(2)23-16-30(17-26(28)34)14-15-31(23)18-27-29-21-9-5-6-10-22(21)32(27)13-12-24(33)20-8-4-7-11-25(20)35-3/h4-11,19,23H,12-18H2,1-3H3,(H2,28,34)

InChIKey

JMKSFIMYSAKLCN-UHFFFAOYSA-N

Compound name

2-[4-[[1-[3-(2-methoxyphenyl)-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]+	478.281276	219.5
[M+Na]+	500.263218	223.2
[M-H]-	476.266724	223.8
[M+NH4]+	495.307823	223.3
[M+K]+	516.237158	217.2
[M+H-H2O]+	460.271260	207.0
[M+HCOO]-	522.272201	231.1
[M+CH3COO]-	536.287851	243.1
[M+Na-2H]-	498.248666	214.6
[M]+	477.27345142	220.3
[M]-	477.27454858	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.281276

219.5

[M+Na]+

500.263218

223.2

[M-H]-

476.266724

223.8

[M+NH4]+

495.307823

223.3

[M+K]+

516.237158

217.2

[M+H-H2O]+

460.271260

207.0

[M+HCOO]-

522.272201

231.1

[M+CH3COO]-

536.287851

243.1

[M+Na-2H]-

498.248666

214.6

[M]+

477.27345142

220.3

[M]-

477.27454858

220.3

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-(2-methoxyphenyl)-3-oxopropyl)-1h-benzimidazol-2-yl)methyl)-n-(1-methylethyl)-, (z)-2-butenedioate (1:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe