PubChemLite - Chembl112890 (C28H24Cl2N4O2)

Structural Information

Molecular Formula

SMILES

C1CNCCC1C2=NC3=CC(=C(C=C3N2CC4=CC=C(C=C4)CN5C(=O)C6=CC=CC=C6C5=O)Cl)Cl

InChI

InChI=1S/C28H24Cl2N4O2/c29-22-13-24-25(14-23(22)30)33(26(32-24)19-9-11-31-12-10-19)15-17-5-7-18(8-6-17)16-34-27(35)20-3-1-2-4-21(20)28(34)36/h1-8,13-14,19,31H,9-12,15-16H2

InChIKey

JCECGMQOWWZRCB-UHFFFAOYSA-N

Compound name

2-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]isoindole-1,3-dione

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]+	519.13488	227.0
[M+Na]+	541.11682	236.6
[M-H]-	517.12032	234.4
[M+NH4]+	536.16142	233.4
[M+K]+	557.09076	225.8
[M+H-H2O]+	501.12486	214.1
[M+HCOO]-	563.12580	229.3
[M+CH3COO]-	577.14145	232.8
[M+Na-2H]-	539.10227	220.3
[M]+	518.12705	228.6
[M]-	518.12815	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.13488

227.0

[M+Na]+

541.11682

236.6

[M-H]-

517.12032

234.4

[M+NH4]+

536.16142

233.4

[M+K]+

557.09076

225.8

[M+H-H2O]+

501.12486

214.1

[M+HCOO]-

563.12580

229.3

[M+CH3COO]-

577.14145

232.8

[M+Na-2H]-

539.10227

220.3

[M]+

518.12705

228.6

[M]-

518.12815

228.6

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

Chembl112890

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe