PubChemLite - 1-[(5-methanesulfonamidoindol-2-yl)carbonyl]-4-[n-ethyl-n-[3-[(1,1-dimethylethyl)amino]-6-fluoro-2-pyridinyl]amino]piperidine (C26H35FN6O3S)

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)F)NC(C)(C)C

InChI

InChI=1S/C26H35FN6O3S/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

XNOMYGHOMCIMHK-UHFFFAOYSA-N

Compound name

N-[2-[4-[[3-(tert-butylamino)-6-fluoropyridin-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]+	531.25484	225.1
[M+Na]+	553.23678	228.9
[M-H]-	529.24028	230.3
[M+NH4]+	548.28138	228.9
[M+K]+	569.21072	223.4
[M+H-H2O]+	513.24482	214.8
[M+HCOO]-	575.24576	233.4
[M+CH3COO]-	589.26141	252.7
[M+Na-2H]-	551.22223	226.0
[M]+	530.24701	225.2
[M]-	530.24811	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.25484

225.1

[M+Na]+

553.23678

228.9

[M-H]-

529.24028

230.3

[M+NH4]+

548.28138

228.9

[M+K]+

569.21072

223.4

[M+H-H2O]+

513.24482

214.8

[M+HCOO]-

575.24576

233.4

[M+CH3COO]-

589.26141

252.7

[M+Na-2H]-

551.22223

226.0

[M]+

530.24701

225.2

[M]-

530.24811

225.2

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-[3-[(1,1-dimethylethyl)amino]-6-fluoro-2-pyridinyl]amino]piperidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe