Pyrrole derivative 5 (C34H36ClFN4O4)

Structural Information

Molecular Formula

SMILES

CN1C(=CC(=C1C2=CC=C(C=C2)OCCCO)C3=CC=CC=C3Cl)C(=O)N4CCC(CC4)(C(=O)N)NCC5=CC=C(C=C5)F

InChI

InChI=1S/C34H36ClFN4O4/c1-39-30(32(42)40-17-15-34(16-18-40,33(37)43)38-22-23-7-11-25(36)12-8-23)21-28(27-5-2-3-6-29(27)35)31(39)24-9-13-26(14-10-24)44-20-4-19-41/h2-3,5-14,21,38,41H,4,15-20,22H2,1H3,(H2,37,43)

InChIKey

QZKLHVGMMWBLEQ-UHFFFAOYSA-N

Compound name

1-[4-(2-chlorophenyl)-5-[4-(3-hydroxypropoxy)phenyl]-1-methylpyrrole-2-carbonyl]-4-[(4-fluorophenyl)methylamino]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]+	619.248176	247.6
[M+Na]+	641.230118	250.6
[M-H]-	617.233624	256.8
[M+NH4]+	636.274723	248.7
[M+K]+	657.204058	243.0
[M+H-H2O]+	601.238160	233.9
[M+HCOO]-	663.239101	256.0
[M+CH3COO]-	677.254751	264.2
[M+Na-2H]-	639.215566	240.7
[M]+	618.24035142	247.0
[M]-	618.24144858	247.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.248176

247.6

[M+Na]+

641.230118

250.6

[M-H]-

617.233624

256.8

[M+NH4]+

636.274723

248.7

[M+K]+

657.204058

243.0

[M+H-H2O]+

601.238160

233.9

[M+HCOO]-

663.239101

256.0

[M+CH3COO]-

677.254751

264.2

[M+Na-2H]-

639.215566

240.7

[M]+

618.24035142

247.0

[M]-

618.24144858

247.0

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

Pyrrole derivative 5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe