PubChemLite - Envudeucitinib (C22H24N6O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H24N6O3/c1-4-18(29)15-11-23-19(26-22(30)13-8-9-13)10-17(15)25-16-7-5-6-14(20(16)31-3)21-24-12-28(2)27-21/h5-7,10-13H,4,8-9H2,1-3H3,(H2,23,25,26,30)/i1D3,2D3

InChIKey

FKCATCQHVCOBCX-WFGJKAKNSA-N

Compound name

N-[4-[2-methoxy-3-[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]anilino]-5-(3,3,3-trideuteriopropanoyl)pyridin-2-yl]cyclopropanecarboxamide

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]+	427.23592	213.7
[M+Na]+	449.21786	219.7
[M-H]-	425.22136	221.2
[M+NH4]+	444.26246	214.0
[M+K]+	465.19180	212.5
[M+H-H2O]+	409.22590	201.6
[M+HCOO]-	471.22684	231.4
[M+CH3COO]-	485.24249	235.2
[M+Na-2H]-	447.20331	216.1
[M]+	426.22809	218.7
[M]-	426.22919	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.23592

213.7

[M+Na]+

449.21786

219.7

[M-H]-

425.22136

221.2

[M+NH4]+

444.26246

214.0

[M+K]+

465.19180

212.5

[M+H-H2O]+

409.22590

201.6

[M+HCOO]-

471.22684

231.4

[M+CH3COO]-

485.24249

235.2

[M+Na-2H]-

447.20331

216.1

[M]+

426.22809

218.7

[M]-

426.22919

218.7

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

Envudeucitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe