PubChemLite - Fedratinib (C27H36N6O3S)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)OCCN4CCCC4

InChI

InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)

InChIKey

JOOXLOJCABQBSG-UHFFFAOYSA-N

Compound name

N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

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]+	525.26424	224.3
[M+Na]+	547.24618	227.3
[M-H]-	523.24968	232.6
[M+NH4]+	542.29078	226.9
[M+K]+	563.22012	220.9
[M+H-H2O]+	507.25422	212.9
[M+HCOO]-	569.25516	236.8
[M+CH3COO]-	583.27081	249.4
[M+Na-2H]-	545.23163	226.8
[M]+	524.25641	225.4
[M]-	524.25751	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.26424

224.3

[M+Na]+

547.24618

227.3

[M-H]-

523.24968

232.6

[M+NH4]+

542.29078

226.9

[M+K]+

563.22012

220.9

[M+H-H2O]+

507.25422

212.9

[M+HCOO]-

569.25516

236.8

[M+CH3COO]-

583.27081

249.4

[M+Na-2H]-

545.23163

226.8

[M]+

524.25641

225.4

[M]-

524.25751

225.4

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

Fedratinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe