Jnj-40929837 (C22H24N4O2S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1C[C@H]2CC[C@@H](C1)N2CC3=CC=C(C=C3)OC4=NC5=C(S4)C=CC=N5

InChI

InChI=1S/C22H24N4O2S/c1-14(27)24-16-11-17-6-7-18(12-16)26(17)13-15-4-8-19(9-5-15)28-22-25-21-20(29-22)3-2-10-23-21/h2-5,8-10,16-18H,6-7,11-13H2,1H3,(H,24,27)/t16?,17-,18+

InChIKey

QZOOKXDESAXLGB-AYHJJNSGSA-N

Compound name

N-[(1R,5S)-8-[[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide

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]+	409.169276	193.4
[M+Na]+	431.151218	200.7
[M-H]-	407.154724	200.0
[M+NH4]+	426.195823	206.6
[M+K]+	447.125158	195.0
[M+H-H2O]+	391.159260	185.0
[M+HCOO]-	453.160201	205.4
[M+CH3COO]-	467.175851	202.2
[M+Na-2H]-	429.136666	192.9
[M]+	408.16145142	196.6
[M]-	408.16254858	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.169276

193.4

[M+Na]+

431.151218

200.7

[M-H]-

407.154724

200.0

[M+NH4]+

426.195823

206.6

[M+K]+

447.125158

195.0

[M+H-H2O]+

391.159260

185.0

[M+HCOO]-

453.160201

205.4

[M+CH3COO]-

467.175851

202.2

[M+Na-2H]-

429.136666

192.9

[M]+

408.16145142

196.6

[M]-

408.16254858

196.6

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

Jnj-40929837

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe