PubChemLite - Darizmetinib (C21H17F2N5O3S)

Structural Information

Molecular Formula

SMILES

CCCS(=O)(=O)NC1=C(C=CC(=C1F)C(=O)C2=C3C=C(C=NC3=NN2)C4=CC=NC=C4)F

InChI

InChI=1S/C21H17F2N5O3S/c1-2-9-32(30,31)28-19-16(22)4-3-14(17(19)23)20(29)18-15-10-13(11-25-21(15)27-26-18)12-5-7-24-8-6-12/h3-8,10-11,28H,2,9H2,1H3,(H,25,26,27)

InChIKey

WBNMARNYIFMNEP-UHFFFAOYSA-N

Compound name

N-[2,6-difluoro-3-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide

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]+	458.10930	205.2
[M+Na]+	480.09124	215.9
[M-H]-	456.09474	208.4
[M+NH4]+	475.13584	210.7
[M+K]+	496.06518	207.1
[M+H-H2O]+	440.09928	193.7
[M+HCOO]-	502.10022	216.0
[M+CH3COO]-	516.11587	212.8
[M+Na-2H]-	478.07669	206.8
[M]+	457.10147	207.9
[M]-	457.10257	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.10930

205.2

[M+Na]+

480.09124

215.9

[M-H]-

456.09474

208.4

[M+NH4]+

475.13584

210.7

[M+K]+

496.06518

207.1

[M+H-H2O]+

440.09928

193.7

[M+HCOO]-

502.10022

216.0

[M+CH3COO]-

516.11587

212.8

[M+Na-2H]-

478.07669

206.8

[M]+

457.10147

207.9

[M]-

457.10257

207.9

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

Darizmetinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe