PubChemLite - 51493-32-4 (C33H38N4O4)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)CCN2C3=CC=CC=C3N=C2CN4CCN(CC4)C/C=C/C5=CC=CC=C5

InChI

InChI=1S/C33H38N4O4/c1-39-30-22-26(23-31(40-2)33(30)41-3)29(38)15-17-37-28-14-8-7-13-27(28)34-32(37)24-36-20-18-35(19-21-36)16-9-12-25-10-5-4-6-11-25/h4-14,22-23H,15-21,24H2,1-3H3/b12-9+

InChIKey

IFHCMYDBNWZCQY-FMIVXFBMSA-N

Compound name

3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)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]+	555.29658	240.9
[M+Na]+	577.27852	244.7
[M-H]-	553.28202	247.9
[M+NH4]+	572.32312	241.3
[M+K]+	593.25246	236.9
[M+H-H2O]+	537.28656	225.5
[M+HCOO]-	599.28750	252.5
[M+CH3COO]-	613.30315	244.9
[M+Na-2H]-	575.26397	236.0
[M]+	554.28875	244.3
[M]-	554.28985	244.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.29658

240.9

[M+Na]+

577.27852

244.7

[M-H]-

553.28202

247.9

[M+NH4]+

572.32312

241.3

[M+K]+

593.25246

236.9

[M+H-H2O]+

537.28656

225.5

[M+HCOO]-

599.28750

252.5

[M+CH3COO]-

613.30315

244.9

[M+Na-2H]-

575.26397

236.0

[M]+

554.28875

244.3

[M]-

554.28985

244.3

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

51493-32-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe