PubChemLite - Avutometinib (C21H18FN5O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC2=C1C=CC(=C2)OC3=NC=CC=N3)CC4=C(C(=NC=C4)NS(=O)(=O)NC)F

InChI

InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)

InChIKey

LMMJFBMMJUMSJS-UHFFFAOYSA-N

Compound name

3-[[3-fluoro-2-(methylsulfamoylamino)pyridin-4-yl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one

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]+	472.10854	210.6
[M+Na]+	494.09048	220.5
[M-H]-	470.09398	217.5
[M+NH4]+	489.13508	213.7
[M+K]+	510.06442	214.9
[M+H-H2O]+	454.09852	198.0
[M+HCOO]-	516.09946	224.2
[M+CH3COO]-	530.11511	238.0
[M+Na-2H]-	492.07593	216.8
[M]+	471.10071	216.3
[M]-	471.10181	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.10854

210.6

[M+Na]+

494.09048

220.5

[M-H]-

470.09398

217.5

[M+NH4]+

489.13508

213.7

[M+K]+

510.06442

214.9

[M+H-H2O]+

454.09852

198.0

[M+HCOO]-

516.09946

224.2

[M+CH3COO]-

530.11511

238.0

[M+Na-2H]-

492.07593

216.8

[M]+

471.10071

216.3

[M]-

471.10181

216.3

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

Avutometinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe