PubChemLite - 1-[(5-methanesulfonamidoindol-2-yl)carbonyl]-4-[n-ethyl-n-[6-chloro-3-[(1,1-dimethylethyl)amino]-2-pyridinyl]amino]piperidine (C26H35ClN6O3S)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)C(=O)C2=CC3=C(N2)C=CC(=C3)NS(=O)(=O)C)C4=C(C=CC(=N4)Cl)NC(C)(C)C

InChI

InChI=1S/C26H35ClN6O3S/c1-6-33(24-21(30-26(2,3)4)9-10-23(27)29-24)19-11-13-32(14-12-19)25(34)22-16-17-15-18(31-37(5,35)36)7-8-20(17)28-22/h7-10,15-16,19,28,30-31H,6,11-14H2,1-5H3

InChIKey

MIBYYPZYCJTOEQ-UHFFFAOYSA-N

Compound name

N-[2-[4-[[3-(tert-butylamino)-6-chloropyridin-2-yl]-ethylamino]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]+	547.22528	229.3
[M+Na]+	569.20722	233.6
[M-H]-	545.21072	235.9
[M+NH4]+	564.25182	233.5
[M+K]+	585.18116	227.7
[M+H-H2O]+	529.21526	220.3
[M+HCOO]-	591.21620	234.2
[M+CH3COO]-	605.23185	253.3
[M+Na-2H]-	567.19267	230.3
[M]+	546.21745	232.8
[M]-	546.21855	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.22528

229.3

[M+Na]+

569.20722

233.6

[M-H]-

545.21072

235.9

[M+NH4]+

564.25182

233.5

[M+K]+

585.18116

227.7

[M+H-H2O]+

529.21526

220.3

[M+HCOO]-

591.21620

234.2

[M+CH3COO]-

605.23185

253.3

[M+Na-2H]-

567.19267

230.3

[M]+

546.21745

232.8

[M]-

546.21855

232.8

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

1-[(5-methanesulfonamidoindol-2-yl)carbonyl]-4-[n-ethyl-n-[6-chloro-3-[(1,1-dimethylethyl)amino]-2-pyridinyl]amino]piperidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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