PubChemLite - Chembl2024323 (C31H29Cl2N5O2)

Structural Information

Molecular Formula

SMILES

C1COCCN1CCNC(=O)C2=C(C3=C(N2)C=C(C=C3)Cl)C4=C(N=CN4CC5=CC=C(C=C5)Cl)C6=CC=CC=C6

InChI

InChI=1S/C31H29Cl2N5O2/c32-23-8-6-21(7-9-23)19-38-20-35-28(22-4-2-1-3-5-22)30(38)27-25-11-10-24(33)18-26(25)36-29(27)31(39)34-12-13-37-14-16-40-17-15-37/h1-11,18,20,36H,12-17,19H2,(H,34,39)

InChIKey

IFORBTVIRBZFON-UHFFFAOYSA-N

Compound name

6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-N-(2-morpholin-4-ylethyl)-1H-indole-2-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]+	574.17714	235.2
[M+Na]+	596.15908	241.3
[M-H]-	572.16258	244.8
[M+NH4]+	591.20368	236.2
[M+K]+	612.13302	232.3
[M+H-H2O]+	556.16712	221.3
[M+HCOO]-	618.16806	238.5
[M+CH3COO]-	632.18371	239.7
[M+Na-2H]-	594.14453	229.5
[M]+	573.16931	237.4
[M]-	573.17041	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.17714

235.2

[M+Na]+

596.15908

241.3

[M-H]-

572.16258

244.8

[M+NH4]+

591.20368

236.2

[M+K]+

612.13302

232.3

[M+H-H2O]+

556.16712

221.3

[M+HCOO]-

618.16806

238.5

[M+CH3COO]-

632.18371

239.7

[M+Na-2H]-

594.14453

229.5

[M]+

573.16931

237.4

[M]-

573.17041

237.4

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

Chembl2024323

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe