PubChemLite - Pyrrole derivative 4 (C32H30Cl2N4O4)

Structural Information

Molecular Formula

SMILES

CN1C(=CC(=C1C2=CC=C(C=C2)OCC(=O)N)C3=C(C=C(C=C3)Cl)Cl)C(=O)N4CCC(CC4)(C5=CC=CC=C5)C(=O)N

InChI

InChI=1S/C32H30Cl2N4O4/c1-37-27(30(40)38-15-13-32(14-16-38,31(36)41)21-5-3-2-4-6-21)18-25(24-12-9-22(33)17-26(24)34)29(37)20-7-10-23(11-8-20)42-19-28(35)39/h2-12,17-18H,13-16,19H2,1H3,(H2,35,39)(H2,36,41)

InChIKey

LTDLMCVMMICHRM-UHFFFAOYSA-N

Compound name

1-[5-[4-(2-amino-2-oxoethoxy)phenyl]-4-(2,4-dichlorophenyl)-1-methylpyrrole-2-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]+	605.17168	241.3
[M+Na]+	627.15362	246.0
[M-H]-	603.15712	252.5
[M+NH4]+	622.19822	244.1
[M+K]+	643.12756	239.1
[M+H-H2O]+	587.16166	229.5
[M+HCOO]-	649.16260	246.7
[M+CH3COO]-	663.17825	245.8
[M+Na-2H]-	625.13907	233.8
[M]+	604.16385	242.5
[M]-	604.16495	242.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.17168

241.3

[M+Na]+

627.15362

246.0

[M-H]-

603.15712

252.5

[M+NH4]+

622.19822

244.1

[M+K]+

643.12756

239.1

[M+H-H2O]+

587.16166

229.5

[M+HCOO]-

649.16260

246.7

[M+CH3COO]-

663.17825

245.8

[M+Na-2H]-

625.13907

233.8

[M]+

604.16385

242.5

[M]-

604.16495

242.5

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

Pyrrole derivative 4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe