PubChemLite - Chembl191620 (C31H30Cl2N4O2)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)N1CCN(CCOC2=CC=C(C=C2)C3=CC=C(C=C3)Cl)CC4=CC=C(C=C4)Cl)C5=CC=NC=C5

InChI

InChI=1S/C31H30Cl2N4O2/c32-27-7-1-24(2-8-27)23-35(17-18-36-19-20-37(31(36)38)29-13-15-34-16-14-29)21-22-39-30-11-5-26(6-12-30)25-3-9-28(33)10-4-25/h1-16H,17-23H2

InChIKey

BPOYHJWKBMNMQM-UHFFFAOYSA-N

Compound name

1-[2-[(4-chlorophenyl)methyl-[2-[4-(4-chlorophenyl)phenoxy]ethyl]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]+	561.18184	235.8
[M+Na]+	583.16378	240.7
[M-H]-	559.16728	246.2
[M+NH4]+	578.20838	237.9
[M+K]+	599.13772	231.6
[M+H-H2O]+	543.17182	220.1
[M+HCOO]-	605.17276	243.5
[M+CH3COO]-	619.18841	240.8
[M+Na-2H]-	581.14923	231.8
[M]+	560.17401	240.0
[M]-	560.17511	240.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.18184

235.8

[M+Na]+

583.16378

240.7

[M-H]-

559.16728

246.2

[M+NH4]+

578.20838

237.9

[M+K]+

599.13772

231.6

[M+H-H2O]+

543.17182

220.1

[M+HCOO]-

605.17276

243.5

[M+CH3COO]-

619.18841

240.8

[M+Na-2H]-

581.14923

231.8

[M]+

560.17401

240.0

[M]-

560.17511

240.0

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

Chembl191620

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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