PubChemLite - Chembl5413052 (C26H22N6O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1OC2=NC(=NC=C2C#CC(=O)NCCOC)NC3=CC=C(C=C3)C#N)C)C#N

InChI

InChI=1S/C26H22N6O3/c1-17-12-20(15-28)13-18(2)24(17)35-25-21(6-9-23(33)29-10-11-34-3)16-30-26(32-25)31-22-7-4-19(14-27)5-8-22/h4-5,7-8,12-13,16H,10-11H2,1-3H3,(H,29,33)(H,30,31,32)

InChIKey

NLYYTXXQCPWDMM-UHFFFAOYSA-N

Compound name

3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-(2-methoxyethyl)prop-2-ynamide

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]+	467.18260	197.1
[M+Na]+	489.16454	203.3
[M-H]-	465.16804	198.5
[M+NH4]+	484.20914	198.1
[M+K]+	505.13848	198.0
[M+H-H2O]+	449.17258	181.3
[M+HCOO]-	511.17352	199.6
[M+CH3COO]-	525.18917	253.4
[M+Na-2H]-	487.14999	192.6
[M]+	466.17477	189.1
[M]-	466.17587	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.18260

197.1

[M+Na]+

489.16454

203.3

[M-H]-

465.16804

198.5

[M+NH4]+

484.20914

198.1

[M+K]+

505.13848

198.0

[M+H-H2O]+

449.17258

181.3

[M+HCOO]-

511.17352

199.6

[M+CH3COO]-

525.18917

253.4

[M+Na-2H]-

487.14999

192.6

[M]+

466.17477

189.1

[M]-

466.17587

189.1

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

Chembl5413052

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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