PubChemLite - Tng908 (C21H23N5O2S)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)NC2=CN=C(C(=C2)C)N)C3=CC4=C(C=C3)SC=N4

InChI

InChI=1S/C21H23N5O2S/c1-12-3-5-17(14-4-6-18-16(8-14)24-11-29-18)26(10-12)21(28)20(27)25-15-7-13(2)19(22)23-9-15/h4,6-9,11-12,17H,3,5,10H2,1-2H3,(H2,22,23)(H,25,27)/t12-,17+/m0/s1

InChIKey

NXXBDYHMHHINFC-YVEFUNNKSA-N

Compound name

N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-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]+	410.16454	196.8
[M+Na]+	432.14648	203.9
[M-H]-	408.14998	203.5
[M+NH4]+	427.19108	206.0
[M+K]+	448.12042	197.4
[M+H-H2O]+	392.15452	187.3
[M+HCOO]-	454.15546	209.2
[M+CH3COO]-	468.17111	204.9
[M+Na-2H]-	430.13193	195.1
[M]+	409.15671	196.4
[M]-	409.15781	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.16454

196.8

[M+Na]+

432.14648

203.9

[M-H]-

408.14998

203.5

[M+NH4]+

427.19108

206.0

[M+K]+

448.12042

197.4

[M+H-H2O]+

392.15452

187.3

[M+HCOO]-

454.15546

209.2

[M+CH3COO]-

468.17111

204.9

[M+Na-2H]-

430.13193

195.1

[M]+

409.15671

196.4

[M]-

409.15781

196.4

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

Tng908

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe