PubChemLite - Pyrrole derivative 6 (C32H29Cl4N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H29Cl4N3O3/c33-21-5-3-20(4-6-21)32(31(37)42)13-15-38(16-14-32)30(41)26-19-29(25-12-9-23(35)18-27(25)36)39(28(26)2-1-17-40)24-10-7-22(34)8-11-24/h3-12,18-19,40H,1-2,13-17H2,(H2,37,42)

InChIKey

VICABLXDCCBPMT-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)-1-[1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-(3-hydroxypropyl)pyrrole-3-carbonyl]piperidine-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]+	644.10358	242.2
[M+Na]+	666.08552	248.1
[M-H]-	642.08902	249.2
[M+NH4]+	661.13012	244.5
[M+K]+	682.05946	240.2
[M+H-H2O]+	626.09356	231.0
[M+HCOO]-	688.09450	236.2
[M+CH3COO]-	702.11015	245.1
[M+Na-2H]-	664.07097	232.7
[M]+	643.09575	243.8
[M]-	643.09685	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

644.10358

242.2

[M+Na]+

666.08552

248.1

[M-H]-

642.08902

249.2

[M+NH4]+

661.13012

244.5

[M+K]+

682.05946

240.2

[M+H-H2O]+

626.09356

231.0

[M+HCOO]-

688.09450

236.2

[M+CH3COO]-

702.11015

245.1

[M+Na-2H]-

664.07097

232.7

[M]+

643.09575

243.8

[M]-

643.09685

243.8

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

Pyrrole derivative 6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe