Atebimetinib (C23H27FN4O6S)

Structural Information

Molecular Formula

SMILES

CNS(=O)(=O)NC1=CC=CC(=C1F)CC2=C(C3=C(C=C(C=C3)OC(=O)N(C)C)OC2=O)CN(C)C

InChI

InChI=1S/C23H27FN4O6S/c1-25-35(31,32)26-19-8-6-7-14(21(19)24)11-17-18(13-27(2)3)16-10-9-15(33-23(30)28(4)5)12-20(16)34-22(17)29/h6-10,12,25-26H,11,13H2,1-5H3

InChIKey

VGDONWMTHHBKMZ-UHFFFAOYSA-N

Compound name

[4-[(dimethylamino)methyl]-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate

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]+	507.170816	219.7
[M+Na]+	529.152758	225.1
[M-H]-	505.156264	229.0
[M+NH4]+	524.197363	226.2
[M+K]+	545.126698	224.7
[M+H-H2O]+	489.160800	208.4
[M+HCOO]-	551.161741	237.2
[M+CH3COO]-	565.177391	257.5
[M+Na-2H]-	527.138206	222.2
[M]+	506.16299142	228.4
[M]-	506.16408858	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.170816

219.7

[M+Na]+

529.152758

225.1

[M-H]-

505.156264

229.0

[M+NH4]+

524.197363

226.2

[M+K]+

545.126698

224.7

[M+H-H2O]+

489.160800

208.4

[M+HCOO]-

551.161741

237.2

[M+CH3COO]-

565.177391

257.5

[M+Na-2H]-

527.138206

222.2

[M]+

506.16299142

228.4

[M]-

506.16408858

228.4

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

Atebimetinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe