PubChemLite - Pf-562271 (C21H20F3N7O3S)

Structural Information

Molecular Formula

SMILES

CN(C1=C(C=CC=N1)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)C4)S(=O)(=O)C

InChI

InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30)

InChIKey

MZDKLVOWGIOKTN-UHFFFAOYSA-N

Compound name

N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide

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]+	508.13732	201.8
[M+Na]+	530.11926	208.3
[M+NH4]+	525.16386	202.9
[M+K]+	546.09320	205.9
[M-H]-	506.12276	200.1
[M+Na-2H]-	528.10471	206.3
[M]+	507.12949	202.0
[M]-	507.13059	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.13732

201.8

[M+Na]+

530.11926

208.3

[M+NH4]+

525.16386

202.9

[M+K]+

546.09320

205.9

[M-H]-

506.12276

200.1

[M+Na-2H]-

528.10471

206.3

[M]+

507.12949

202.0

[M]-

507.13059

202.0

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

Pf-562271

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe