PubChemLite - Chembl251732 (C29H31ClN8O)

Structural Information

Molecular Formula

SMILES

C1CC(CCC1N2CCOCC2)N3C4=NC=NC(=C4C(=N3)C5=CC6=C(C=C5)N=C(N6)CC7=CC=CC=C7Cl)N

InChI

InChI=1S/C29H31ClN8O/c30-22-4-2-1-3-18(22)16-25-34-23-10-5-19(15-24(23)35-25)27-26-28(31)32-17-33-29(26)38(36-27)21-8-6-20(7-9-21)37-11-13-39-14-12-37/h1-5,10,15,17,20-21H,6-9,11-14,16H2,(H,34,35)(H2,31,32,33)

InChIKey

DZHMNRMMNFEUNL-UHFFFAOYSA-N

Compound name

3-[2-[(2-chlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine

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]+	543.23824	226.2
[M+Na]+	565.22018	233.2
[M-H]-	541.22368	233.4
[M+NH4]+	560.26478	224.6
[M+K]+	581.19412	222.8
[M+H-H2O]+	525.22822	210.4
[M+HCOO]-	587.22916	227.9
[M+CH3COO]-	601.24481	229.7
[M+Na-2H]-	563.20563	221.3
[M]+	542.23041	223.1
[M]-	542.23151	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.23824

226.2

[M+Na]+

565.22018

233.2

[M-H]-

541.22368

233.4

[M+NH4]+

560.26478

224.6

[M+K]+

581.19412

222.8

[M+H-H2O]+

525.22822

210.4

[M+HCOO]-

587.22916

227.9

[M+CH3COO]-

601.24481

229.7

[M+Na-2H]-

563.20563

221.3

[M]+

542.23041

223.1

[M]-

542.23151

223.1

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

Chembl251732

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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