PubChemLite - Pyrrole derivative 2 (C32H30Cl2N2O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H30Cl2N2O4S/c33-23-9-12-25(27(34)19-23)29-26(21-7-10-24(11-8-21)40-18-4-17-37)20-28(41-29)30(38)36-15-13-32(14-16-36,31(35)39)22-5-2-1-3-6-22/h1-3,5-12,19-20,37H,4,13-18H2,(H2,35,39)

InChIKey

WHNYDESPWWLRBM-UHFFFAOYSA-N

Compound name

1-[5-(2,4-dichlorophenyl)-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]+	609.13758	239.9
[M+Na]+	631.11952	244.7
[M-H]-	607.12302	251.2
[M+NH4]+	626.16412	244.7
[M+K]+	647.09346	236.8
[M+H-H2O]+	591.12756	230.4
[M+HCOO]-	653.12850	241.4
[M+CH3COO]-	667.14415	244.7
[M+Na-2H]-	629.10497	233.2
[M]+	608.12975	243.6
[M]-	608.13085	243.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.13758

239.9

[M+Na]+

631.11952

244.7

[M-H]-

607.12302

251.2

[M+NH4]+

626.16412

244.7

[M+K]+

647.09346

236.8

[M+H-H2O]+

591.12756

230.4

[M+HCOO]-

653.12850

241.4

[M+CH3COO]-

667.14415

244.7

[M+Na-2H]-

629.10497

233.2

[M]+

608.12975

243.6

[M]-

608.13085

243.6

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

Pyrrole derivative 2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe