PubChemLite - Adrixetinib (C25H24F3N5O5)

Structural Information

Molecular Formula

SMILES

CCCN1C=C(C(=N1)C(=O)NC2=NC=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)OCC(F)(F)F

InChI

InChI=1S/C25H24F3N5O5/c1-4-9-33-13-21(37-14-25(26,27)28)23(32-33)24(34)31-22-6-5-15(12-30-22)38-18-7-8-29-17-11-20(36-3)19(35-2)10-16(17)18/h5-8,10-13H,4,9,14H2,1-3H3,(H,30,31,34)

InChIKey

BWUUJXXFCSYLFW-UHFFFAOYSA-N

Compound name

N-[5-(6,7-dimethoxyquinolin-4-yl)oxypyridin-2-yl]-1-propyl-4-(2,2,2-trifluoroethoxy)pyrazole-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]+	532.18028	225.9
[M+Na]+	554.16222	234.4
[M-H]-	530.16572	228.8
[M+NH4]+	549.20682	228.2
[M+K]+	570.13616	228.8
[M+H-H2O]+	514.17026	210.8
[M+HCOO]-	576.17120	239.9
[M+CH3COO]-	590.18685	247.8
[M+Na-2H]-	552.14767	226.8
[M]+	531.17245	232.1
[M]-	531.17355	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.18028

225.9

[M+Na]+

554.16222

234.4

[M-H]-

530.16572

228.8

[M+NH4]+

549.20682

228.2

[M+K]+

570.13616

228.8

[M+H-H2O]+

514.17026

210.8

[M+HCOO]-

576.17120

239.9

[M+CH3COO]-

590.18685

247.8

[M+Na-2H]-

552.14767

226.8

[M]+

531.17245

232.1

[M]-

531.17355

232.1

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

Adrixetinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe