Encorafenib (C22H27ClFN7O4S)

Structural Information

Molecular Formula

SMILES

C[C@@H](CNC1=NC=CC(=N1)C2=CN(N=C2C3=C(C(=CC(=C3)Cl)NS(=O)(=O)C)F)C(C)C)NC(=O)OC

InChI

InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1

InChIKey

CMJCXYNUCSMDBY-ZDUSSCGKSA-N

Compound name

methyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

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]+	540.159076	222.9
[M+Na]+	562.141018	229.5
[M-H]-	538.144524	227.9
[M+NH4]+	557.185623	225.4
[M+K]+	578.114958	223.8
[M+H-H2O]+	522.149060	212.4
[M+HCOO]-	584.150001	230.7
[M+CH3COO]-	598.165651	252.2
[M+Na-2H]-	560.126466	221.0
[M]+	539.15125142	229.7
[M]-	539.15234858	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.159076

222.9

[M+Na]+

562.141018

229.5

[M-H]-

538.144524

227.9

[M+NH4]+

557.185623

225.4

[M+K]+

578.114958

223.8

[M+H-H2O]+

522.149060

212.4

[M+HCOO]-

584.150001

230.7

[M+CH3COO]-

598.165651

252.2

[M+Na-2H]-

560.126466

221.0

[M]+

539.15125142

229.7

[M]-

539.15234858

229.7

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

Encorafenib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe