PubChemLite - Pyrrole derivative 1 (C33H32Cl3N3O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1(C2=CC=CC=C2)C(=O)N)C(=O)C3=C(N(C(=C3)C4=C(C=C(C=C4)Cl)Cl)C5=CC=C(C=C5)Cl)CCCCO

InChI

InChI=1S/C33H32Cl3N3O3/c34-23-9-12-25(13-10-23)39-29(8-4-5-19-40)27(21-30(39)26-14-11-24(35)20-28(26)36)31(41)38-17-15-33(16-18-38,32(37)42)22-6-2-1-3-7-22/h1-3,6-7,9-14,20-21,40H,4-5,8,15-19H2,(H2,37,42)

InChIKey

JVBKCVQNRQUJHM-UHFFFAOYSA-N

Compound name

1-[1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-(4-hydroxybutyl)pyrrole-3-carbonyl]-4-phenylpiperidine-4-carboxamide

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]+	624.15822	244.2
[M+Na]+	646.14016	249.3
[M-H]-	622.14366	252.7
[M+NH4]+	641.18476	246.8
[M+K]+	662.11410	240.4
[M+H-H2O]+	606.14820	232.2
[M+HCOO]-	668.14914	242.9
[M+CH3COO]-	682.16479	247.6
[M+Na-2H]-	644.12561	235.6
[M]+	623.15039	245.8
[M]-	623.15149	245.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.15822

244.2

[M+Na]+

646.14016

249.3

[M-H]-

622.14366

252.7

[M+NH4]+

641.18476

246.8

[M+K]+

662.11410

240.4

[M+H-H2O]+

606.14820

232.2

[M+HCOO]-

668.14914

242.9

[M+CH3COO]-

682.16479

247.6

[M+Na-2H]-

644.12561

235.6

[M]+

623.15039

245.8

[M]-

623.15149

245.8

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

Pyrrole derivative 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe