PubChemLite - Zabedosertib (C20H21F3N4O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC2=NN(C=C2C=C1NC(=O)C3=NC(=CC=C3)C(F)(F)F)CCS(=O)(=O)C)O

InChI

InChI=1S/C20H21F3N4O4S/c1-19(2,29)13-10-15-12(11-27(26-15)7-8-32(3,30)31)9-16(13)25-18(28)14-5-4-6-17(24-14)20(21,22)23/h4-6,9-11,29H,7-8H2,1-3H3,(H,25,28)

InChIKey

OQAMEEFUUFJZRS-UHFFFAOYSA-N

Compound name

N-[6-(2-hydroxypropan-2-yl)-2-(2-methylsulfonylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-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]+	471.13085	209.0
[M+Na]+	493.11279	218.1
[M-H]-	469.11629	208.9
[M+NH4]+	488.15739	215.7
[M+K]+	509.08673	212.2
[M+H-H2O]+	453.12083	198.9
[M+HCOO]-	515.12177	216.2
[M+CH3COO]-	529.13742	231.0
[M+Na-2H]-	491.09824	211.9
[M]+	470.12302	211.8
[M]-	470.12412	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.13085

209.0

[M+Na]+

493.11279

218.1

[M-H]-

469.11629

208.9

[M+NH4]+

488.15739

215.7

[M+K]+

509.08673

212.2

[M+H-H2O]+

453.12083

198.9

[M+HCOO]-

515.12177

216.2

[M+CH3COO]-

529.13742

231.0

[M+Na-2H]-

491.09824

211.9

[M]+

470.12302

211.8

[M]-

470.12412

211.8

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

Zabedosertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe