PubChemLite - Tyk2-in-14 (C22H21N9O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC=C1OC2=NC3=C(C(=C2)NC4=NN=C(C=C4)N5CCOCC5)N=CN3C)C#N

InChI

InChI=1S/C22H21N9O2/c1-14-9-15(11-23)24-12-17(14)33-20-10-16(21-22(27-20)30(2)13-25-21)26-18-3-4-19(29-28-18)31-5-7-32-8-6-31/h3-4,9-10,12-13H,5-8H2,1-2H3,(H,26,27,28)

InChIKey

GXELZXDURVDKHP-UHFFFAOYSA-N

Compound name

4-methyl-5-[3-methyl-7-[(6-morpholin-4-ylpyridazin-3-yl)amino]imidazo[4,5-b]pyridin-5-yl]oxypyridine-2-carbonitrile

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]+	444.18910	198.9
[M+Na]+	466.17104	208.0
[M-H]-	442.17454	199.6
[M+NH4]+	461.21564	197.2
[M+K]+	482.14498	199.0
[M+H-H2O]+	426.17908	176.6
[M+HCOO]-	488.18002	206.7
[M+CH3COO]-	502.19567	203.0
[M+Na-2H]-	464.15649	200.2
[M]+	443.18127	193.4
[M]-	443.18237	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.18910

198.9

[M+Na]+

466.17104

208.0

[M-H]-

442.17454

199.6

[M+NH4]+

461.21564

197.2

[M+K]+

482.14498

199.0

[M+H-H2O]+

426.17908

176.6

[M+HCOO]-

488.18002

206.7

[M+CH3COO]-

502.19567

203.0

[M+Na-2H]-

464.15649

200.2

[M]+

443.18127

193.4

[M]-

443.18237

193.4

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

Tyk2-in-14

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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