PubChemLite - Pyrrole derivative 3 (C32H31ClN2O4S)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1(C2=CC=CC=C2)C(=O)N)C(=O)C3=CC(=C(S3)C4=CC=CC=C4Cl)C5=CC=C(C=C5)OCCCO

InChI

InChI=1S/C32H31ClN2O4S/c33-27-10-5-4-9-25(27)29-26(22-11-13-24(14-12-22)39-20-6-19-36)21-28(40-29)30(37)35-17-15-32(16-18-35,31(34)38)23-7-2-1-3-8-23/h1-5,7-14,21,36H,6,15-20H2,(H2,34,38)

InChIKey

MWPKIBLLWUZVNJ-UHFFFAOYSA-N

Compound name

1-[5-(2-chlorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-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]+	575.17658	236.3
[M+Na]+	597.15852	239.8
[M-H]-	573.16202	247.7
[M+NH4]+	592.20312	241.3
[M+K]+	613.13246	232.3
[M+H-H2O]+	557.16656	225.9
[M+HCOO]-	619.16750	242.5
[M+CH3COO]-	633.18315	241.2
[M+Na-2H]-	595.14397	230.4
[M]+	574.16875	237.7
[M]-	574.16985	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.17658

236.3

[M+Na]+

597.15852

239.8

[M-H]-

573.16202

247.7

[M+NH4]+

592.20312

241.3

[M+K]+

613.13246

232.3

[M+H-H2O]+

557.16656

225.9

[M+HCOO]-

619.16750

242.5

[M+CH3COO]-

633.18315

241.2

[M+Na-2H]-

595.14397

230.4

[M]+

574.16875

237.7

[M]-

574.16985

237.7

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

Pyrrole derivative 3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe