PubChemLite - 1-propanone, 1-(4-butoxyphenyl)-3-(2-((4-(3-phenyl-2-propenyl)-1-piperazinyl)methyl)-1h-benzimidazolyl-1-yl)-, (z)-2-butenedioate (1:2) (C34H40N4O2)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)C(=O)CCN2C3=CC=CC=C3N=C2CN4CCN(CC4)C/C=C/C5=CC=CC=C5

InChI

InChI=1S/C34H40N4O2/c1-2-3-26-40-30-17-15-29(16-18-30)33(39)19-21-38-32-14-8-7-13-31(32)35-34(38)27-37-24-22-36(23-25-37)20-9-12-28-10-5-4-6-11-28/h4-18H,2-3,19-27H2,1H3/b12-9+

InChIKey

SDQCCSODWFJMMX-FMIVXFBMSA-N

Compound name

1-(4-butoxyphenyl)-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]+	537.32238	238.2
[M+Na]+	559.30432	240.4
[M-H]-	535.30782	244.0
[M+NH4]+	554.34892	239.0
[M+K]+	575.27826	230.6
[M+H-H2O]+	519.31236	222.3
[M+HCOO]-	581.31330	249.3
[M+CH3COO]-	595.32895	241.5
[M+Na-2H]-	557.28977	233.8
[M]+	536.31455	238.3
[M]-	536.31565	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.32238

238.2

[M+Na]+

559.30432

240.4

[M-H]-

535.30782

244.0

[M+NH4]+

554.34892

239.0

[M+K]+

575.27826

230.6

[M+H-H2O]+

519.31236

222.3

[M+HCOO]-

581.31330

249.3

[M+CH3COO]-

595.32895

241.5

[M+Na-2H]-

557.28977

233.8

[M]+

536.31455

238.3

[M]-

536.31565

238.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe