PubChemLite - 1-propanone, 1-(2,4-dimethoxyphenyl)-3-(2-((4-(3-phenyl-2-propenyl)-1-piperazinyl)methyl)-1h-benzimidazol-1-yl)-, (z)-2-butenedioate (1:2) (C32H36N4O3)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)C(=O)CCN2C3=CC=CC=C3N=C2CN4CCN(CC4)C/C=C/C5=CC=CC=C5)OC

InChI

InChI=1S/C32H36N4O3/c1-38-26-14-15-27(31(23-26)39-2)30(37)16-18-36-29-13-7-6-12-28(29)33-32(36)24-35-21-19-34(20-22-35)17-8-11-25-9-4-3-5-10-25/h3-15,23H,16-22,24H2,1-2H3/b11-8+

InChIKey

UKKULLBENRZJNI-DHZHZOJOSA-N

Compound name

1-(2,4-dimethoxyphenyl)-3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]propan-1-one

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]+	525.28603	233.6
[M+Na]+	547.26797	237.4
[M-H]-	523.27147	240.4
[M+NH4]+	542.31257	235.1
[M+K]+	563.24191	228.8
[M+H-H2O]+	507.27601	218.2
[M+HCOO]-	569.27695	245.5
[M+CH3COO]-	583.29260	237.9
[M+Na-2H]-	545.25342	229.7
[M]+	524.27820	235.0
[M]-	524.27930	235.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.28603

233.6

[M+Na]+

547.26797

237.4

[M-H]-

523.27147

240.4

[M+NH4]+

542.31257

235.1

[M+K]+

563.24191

228.8

[M+H-H2O]+

507.27601

218.2

[M+HCOO]-

569.27695

245.5

[M+CH3COO]-

583.29260

237.9

[M+Na-2H]-

545.25342

229.7

[M]+

524.27820

235.0

[M]-

524.27930

235.0

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

1-propanone, 1-(2,4-dimethoxyphenyl)-3-(2-((4-(3-phenyl-2-propenyl)-1-piperazinyl)methyl)-1h-benzimidazol-1-yl)-, (z)-2-butenedioate (1:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe