PubChemLite - Chembl232484 (C29H36N8O3S)

Structural Information

Molecular Formula

SMILES

CN1C=NC=C1CN2CC(CC3=C2C=CC(=C3)C#N)N(CC4CCN(CC4)C(=O)N(C)C)S(=O)(=O)C5=CC=CC=N5

InChI

InChI=1S/C29H36N8O3S/c1-33(2)29(38)35-12-9-22(10-13-35)18-37(41(39,40)28-6-4-5-11-32-28)25-15-24-14-23(16-30)7-8-27(24)36(19-25)20-26-17-31-21-34(26)3/h4-8,11,14,17,21-22,25H,9-10,12-13,15,18-20H2,1-3H3

InChIKey

BJRVIVQYGUKETA-UHFFFAOYSA-N

Compound name

4-[[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-pyridin-2-ylsulfonylamino]methyl]-N,N-dimethylpiperidine-1-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]+	577.27038	235.6
[M+Na]+	599.25232	239.2
[M-H]-	575.25582	239.9
[M+NH4]+	594.29692	234.2
[M+K]+	615.22626	232.3
[M+H-H2O]+	559.26036	216.2
[M+HCOO]-	621.26130	237.6
[M+CH3COO]-	635.27695	237.0
[M+Na-2H]-	597.23777	231.9
[M]+	576.26255	229.5
[M]-	576.26365	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.27038

235.6

[M+Na]+

599.25232

239.2

[M-H]-

575.25582

239.9

[M+NH4]+

594.29692

234.2

[M+K]+

615.22626

232.3

[M+H-H2O]+

559.26036

216.2

[M+HCOO]-

621.26130

237.6

[M+CH3COO]-

635.27695

237.0

[M+Na-2H]-

597.23777

231.9

[M]+

576.26255

229.5

[M]-

576.26365

229.5

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

Chembl232484

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe