PubChemLite - Radotinib (C27H21F3N8O)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=NC=CN=C5

InChI

InChI=1S/C27H21F3N8O/c1-16-3-4-18(9-23(16)37-26-33-6-5-22(36-26)24-13-31-7-8-32-24)25(39)35-20-10-19(27(28,29)30)11-21(12-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,33,36,37)

InChIKey

DUPWHXBITIZIKZ-UHFFFAOYSA-N

Compound name

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide

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]+	531.18628	216.2
[M+Na]+	553.16822	228.2
[M+NH4]+	548.21282	217.7
[M+K]+	569.14216	224.3
[M-H]-	529.17172	218.6
[M+Na-2H]-	551.15367	225.6
[M]+	530.17845	218.2
[M]-	530.17955	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.18628

216.2

[M+Na]+

553.16822

228.2

[M+NH4]+

548.21282

217.7

[M+K]+

569.14216

224.3

[M-H]-

529.17172

218.6

[M+Na-2H]-

551.15367

225.6

[M]+

530.17845

218.2

[M]-

530.17955

218.2

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

Radotinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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