PubChemLite - Deucravacitinib (C20H22N8O3)

Structural Information

Molecular Formula

SMILES

[2H]C([2H])([2H])NC(=O)C1=NN=C(C=C1NC2=CC=CC(=C2OC)C3=NN(C=N3)C)NC(=O)C4CC4

InChI

InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)/i1D3

InChIKey

BZZKEPGENYLQSC-FIBGUPNXSA-N

Compound name

6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-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]+	426.20760	210.2
[M+Na]+	448.18954	217.4
[M-H]-	424.19304	217.5
[M+NH4]+	443.23414	209.5
[M+K]+	464.16348	209.7
[M+H-H2O]+	408.19758	198.6
[M+HCOO]-	470.19852	229.5
[M+CH3COO]-	484.21417	236.1
[M+Na-2H]-	446.17499	212.8
[M]+	425.19977	214.3
[M]-	425.20087	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.20760

210.2

[M+Na]+

448.18954

217.4

[M-H]-

424.19304

217.5

[M+NH4]+

443.23414

209.5

[M+K]+

464.16348

209.7

[M+H-H2O]+

408.19758

198.6

[M+HCOO]-

470.19852

229.5

[M+CH3COO]-

484.21417

236.1

[M+Na-2H]-

446.17499

212.8

[M]+

425.19977

214.3

[M]-

425.20087

214.3

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

Deucravacitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe