PubChemLite - Mk-8353 (C37H41N9O3S)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=NC=C(C=C1)C2=NNC3=C2C=C(C=C3)NC(=O)[C@@]4(CCN(C4)CC(=O)N5CCC(=CC5)C6=CC=C(C=C6)C7=NN(C=N7)C)SC

InChI

InChI=1S/C37H41N9O3S/c1-24(2)49-32-12-9-28(20-38-32)34-30-19-29(10-11-31(30)41-42-34)40-36(48)37(50-4)15-18-45(22-37)21-33(47)46-16-13-26(14-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35/h5-13,19-20,23-24H,14-18,21-22H2,1-4H3,(H,40,48)(H,41,42)/t37-/m0/s1

InChIKey

KPQQGHGDBBJGFA-QNGWXLTQSA-N

Compound name

(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxypyridin-3-yl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

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]+	692.31258	245.1
[M+Na]+	714.29452	249.0
[M-H]-	690.29802	255.7
[M+NH4]+	709.33912	240.9
[M+K]+	730.26846	242.0
[M+H-H2O]+	674.30256	233.9
[M+HCOO]-	736.30350	248.2
[M+CH3COO]-	750.31915	247.5
[M+Na-2H]-	712.27997	236.3
[M]+	691.30475	247.3
[M]-	691.30585	247.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

692.31258

245.1

[M+Na]+

714.29452

249.0

[M-H]-

690.29802

255.7

[M+NH4]+

709.33912

240.9

[M+K]+

730.26846

242.0

[M+H-H2O]+

674.30256

233.9

[M+HCOO]-

736.30350

248.2

[M+CH3COO]-

750.31915

247.5

[M+Na-2H]-

712.27997

236.3

[M]+

691.30475

247.3

[M]-

691.30585

247.3

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

Mk-8353

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe