PubChemLite - Tng-462 (C28H36N6O2S)

Structural Information

Molecular Formula

SMILES

CCC1=C(N=CC(=C1)NC(=O)C(=O)N2C[C@H](CC[C@@H]2C3=CC4=C(C=C3)SC(=N4)C5CCN(CC5)C)C)N

InChI

InChI=1S/C28H36N6O2S/c1-4-18-13-21(15-30-25(18)29)31-26(35)28(36)34-16-17(2)5-7-23(34)20-6-8-24-22(14-20)32-27(37-24)19-9-11-33(3)12-10-19/h6,8,13-15,17,19,23H,4-5,7,9-12,16H2,1-3H3,(H2,29,30)(H,31,35)/t17-,23+/m0/s1

InChIKey

DHAGMIPSRSPWSH-GAJHUEQPSA-N

Compound name

N-(6-amino-5-ethylpyridin-3-yl)-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide

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]+	521.26928	226.3
[M+Na]+	543.25122	230.1
[M-H]-	519.25472	233.4
[M+NH4]+	538.29582	229.2
[M+K]+	559.22516	222.4
[M+H-H2O]+	503.25926	214.9
[M+HCOO]-	565.26020	232.0
[M+CH3COO]-	579.27585	230.6
[M+Na-2H]-	541.23667	219.9
[M]+	520.26145	222.9
[M]-	520.26255	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.26928

226.3

[M+Na]+

543.25122

230.1

[M-H]-

519.25472

233.4

[M+NH4]+

538.29582

229.2

[M+K]+

559.22516

222.4

[M+H-H2O]+

503.25926

214.9

[M+HCOO]-

565.26020

232.0

[M+CH3COO]-

579.27585

230.6

[M+Na-2H]-

541.23667

219.9

[M]+

520.26145

222.9

[M]-

520.26255

222.9

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

Tng-462

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe