PubChemLite - Chembl5435797 (C26H20N6O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1OC2=NC(=NC=C2C#CC(=O)NC3CC3)NC4=CC=C(C=C4)C#N)C)C#N

InChI

InChI=1S/C26H20N6O2/c1-16-11-19(14-28)12-17(2)24(16)34-25-20(5-10-23(33)30-21-8-9-21)15-29-26(32-25)31-22-6-3-18(13-27)4-7-22/h3-4,6-7,11-12,15,21H,8-9H2,1-2H3,(H,30,33)(H,29,31,32)

InChIKey

NRQMKBIJKLVKGQ-UHFFFAOYSA-N

Compound name

3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-cyclopropylprop-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]+	449.17204	190.4
[M+Na]+	471.15398	203.9
[M-H]-	447.15748	195.5
[M+NH4]+	466.19858	192.8
[M+K]+	487.12792	193.3
[M+H-H2O]+	431.16202	179.5
[M+HCOO]-	493.16296	196.1
[M+CH3COO]-	507.17861	193.1
[M+Na-2H]-	469.13943	188.9
[M]+	448.16421	185.4
[M]-	448.16531	185.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.17204

190.4

[M+Na]+

471.15398

203.9

[M-H]-

447.15748

195.5

[M+NH4]+

466.19858

192.8

[M+K]+

487.12792

193.3

[M+H-H2O]+

431.16202

179.5

[M+HCOO]-

493.16296

196.1

[M+CH3COO]-

507.17861

193.1

[M+Na-2H]-

469.13943

188.9

[M]+

448.16421

185.4

[M]-

448.16531

185.4

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

Chembl5435797

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe