PubChemLite - Merestinib (C30H22F2N6O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C(=O)N1C2=CC=C(C=C2)F)C(=O)NC3=CC(=C(C=C3)OC4=C(C=C5C(=C4)C=NN5C)C6=CNN=C6)F

InChI

InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39)

InChIKey

QHADVLVFMKEIIP-UHFFFAOYSA-N

Compound name

N-[3-fluoro-4-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxyphenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-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]+	553.17938	231.0
[M+Na]+	575.16132	241.5
[M-H]-	551.16482	240.5
[M+NH4]+	570.20592	231.9
[M+K]+	591.13526	231.5
[M+H-H2O]+	535.16936	216.1
[M+HCOO]-	597.17030	245.9
[M+CH3COO]-	611.18595	237.3
[M+Na-2H]-	573.14677	227.0
[M]+	552.17155	233.1
[M]-	552.17265	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.17938

231.0

[M+Na]+

575.16132

241.5

[M-H]-

551.16482

240.5

[M+NH4]+

570.20592

231.9

[M+K]+

591.13526

231.5

[M+H-H2O]+

535.16936

216.1

[M+HCOO]-

597.17030

245.9

[M+CH3COO]-

611.18595

237.3

[M+Na-2H]-

573.14677

227.0

[M]+

552.17155

233.1

[M]-

552.17265

233.1

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

Merestinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe