PubChemLite - Lomedeucitinib (C18H20N6O4S)

Structural Information

Molecular Formula

SMILES

[2H]C([2H])([2H])NC(=O)C1=NN=C(C=C1NC2=C(C=CC=N2)S(=O)(=O)C)NC(=O)[C@@H]3CC34CC4

InChI

InChI=1S/C18H20N6O4S/c1-19-17(26)14-11(21-15-12(29(2,27)28)4-3-7-20-15)8-13(23-24-14)22-16(25)10-9-18(10)5-6-18/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,19,26)(H2,20,21,22,23,25)/t10-/m0/s1/i1D3

InChIKey

VWIVBQZLVAGLMH-ASGODXDTSA-N

Compound name

4-[(3-methylsulfonylpyridin-2-yl)amino]-6-[[(2R)-spiro[2.2]pentane-2-carbonyl]amino]-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]+	420.15278	206.5
[M+Na]+	442.13472	211.8
[M-H]-	418.13822	212.8
[M+NH4]+	437.17932	204.3
[M+K]+	458.10866	206.6
[M+H-H2O]+	402.14276	200.0
[M+HCOO]-	464.14370	218.8
[M+CH3COO]-	478.15935	233.1
[M+Na-2H]-	440.12017	210.3
[M]+	419.14495	212.2
[M]-	419.14605	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.15278

206.5

[M+Na]+

442.13472

211.8

[M-H]-

418.13822

212.8

[M+NH4]+

437.17932

204.3

[M+K]+

458.10866

206.6

[M+H-H2O]+

402.14276

200.0

[M+HCOO]-

464.14370

218.8

[M+CH3COO]-

478.15935

233.1

[M+Na-2H]-

440.12017

210.3

[M]+

419.14495

212.2

[M]-

419.14605

212.2

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

Lomedeucitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe