PubChemLite - Cis-[4,5-bis-(4-bromophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (C31H34Br2N4O4)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)OC)C2=N[C@H]([C@H](N2C(=O)N3CCN(CC3)CCO)C4=CC=C(C=C4)Br)C5=CC=C(C=C5)Br

InChI

InChI=1S/C31H34Br2N4O4/c1-3-41-27-20-25(40-2)12-13-26(27)30-34-28(21-4-8-23(32)9-5-21)29(22-6-10-24(33)11-7-22)37(30)31(39)36-16-14-35(15-17-36)18-19-38/h4-13,20,28-29,38H,3,14-19H2,1-2H3/t28-,29+/m0/s1

InChIKey

PVRYEWOXWGDQHA-URLMMPGGSA-N

Compound name

[(4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

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]+	685.10195	228.0
[M+Na]+	707.08389	232.1
[M-H]-	683.08739	237.8
[M+NH4]+	702.12849	230.3
[M+K]+	723.05783	218.2
[M+H-H2O]+	667.09193	232.0
[M+HCOO]-	729.09287	233.1
[M+CH3COO]-	743.10852	233.6
[M+Na-2H]-	705.06934	223.1
[M]+	684.09412	260.4
[M]-	684.09522	260.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

685.10195

228.0

[M+Na]+

707.08389

232.1

[M-H]-

683.08739

237.8

[M+NH4]+

702.12849

230.3

[M+K]+

723.05783

218.2

[M+H-H2O]+

667.09193

232.0

[M+HCOO]-

729.09287

233.1

[M+CH3COO]-

743.10852

233.6

[M+Na-2H]-

705.06934

223.1

[M]+

684.09412

260.4

[M]-

684.09522

260.4

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

Cis-[4,5-bis-(4-bromophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe