PubChemLite - 1-[[5-[(methylsulfonyl)amino]indol-2-yl]carbonyl]-4-[n-methyl-n-[3-[(1,1-dimethylpropyl)amino]-2-pyridinyl]-amino]piperidine (C26H36N6O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CNC1=C(N=CC=C1)N(C)C2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

InChI=1S/C26H36N6O3S/c1-26(2,3)17-28-22-7-6-12-27-24(22)31(4)20-10-13-32(14-11-20)25(33)23-16-18-15-19(30-36(5,34)35)8-9-21(18)29-23/h6-9,12,15-16,20,28-30H,10-11,13-14,17H2,1-5H3

InChIKey

KOCWPERHYMNHGO-UHFFFAOYSA-N

Compound name

N-[2-[4-[[3-(2,2-dimethylpropylamino)pyridin-2-yl]-methylamino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide

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]+	513.26424	221.4
[M+Na]+	535.24618	224.4
[M-H]-	511.24968	227.6
[M+NH4]+	530.29078	225.7
[M+K]+	551.22012	219.3
[M+H-H2O]+	495.25422	211.8
[M+HCOO]-	557.25516	230.8
[M+CH3COO]-	571.27081	248.8
[M+Na-2H]-	533.23163	223.5
[M]+	512.25641	222.1
[M]-	512.25751	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.26424

221.4

[M+Na]+

535.24618

224.4

[M-H]-

511.24968

227.6

[M+NH4]+

530.29078

225.7

[M+K]+

551.22012

219.3

[M+H-H2O]+

495.25422

211.8

[M+HCOO]-

557.25516

230.8

[M+CH3COO]-

571.27081

248.8

[M+Na-2H]-

533.23163

223.5

[M]+

512.25641

222.1

[M]-

512.25751

222.1

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

1-[[5-[(methylsulfonyl)amino]indol-2-yl]carbonyl]-4-[n-methyl-n-[3-[(1,1-dimethylpropyl)amino]-2-pyridinyl]-amino]piperidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe