PubChemLite - Chembl191684 (C32H33ClN4O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CN(CCN2CCN(C2=O)C3=CC=NC=C3)CCOC4=CC=C(C=C4)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C32H33ClN4O2/c1-25-2-4-26(5-3-25)24-35(18-19-36-20-21-37(32(36)38)30-14-16-34-17-15-30)22-23-39-31-12-8-28(9-13-31)27-6-10-29(33)11-7-27/h2-17H,18-24H2,1H3

InChIKey

WODLZXWJLATVAU-UHFFFAOYSA-N

Compound name

1-[2-[2-[4-(4-chlorophenyl)phenoxy]ethyl-[(4-methylphenyl)methyl]amino]ethyl]-3-pyridin-4-ylimidazolidin-2-one

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]+	541.23648	234.8
[M+Na]+	563.21842	238.8
[M-H]-	539.22192	246.1
[M+NH4]+	558.26302	237.1
[M+K]+	579.19236	230.1
[M+H-H2O]+	523.22646	219.0
[M+HCOO]-	585.22740	247.2
[M+CH3COO]-	599.24305	240.1
[M+Na-2H]-	561.20387	231.0
[M]+	540.22865	237.6
[M]-	540.22975	237.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.23648

234.8

[M+Na]+

563.21842

238.8

[M-H]-

539.22192

246.1

[M+NH4]+

558.26302

237.1

[M+K]+

579.19236

230.1

[M+H-H2O]+

523.22646

219.0

[M+HCOO]-

585.22740

247.2

[M+CH3COO]-

599.24305

240.1

[M+Na-2H]-

561.20387

231.0

[M]+

540.22865

237.6

[M]-

540.22975

237.6

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

Chembl191684

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe