Ceritinib (C28H36ClN5O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl

InChI

InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)

InChIKey

VERWOWGGCGHDQE-UHFFFAOYSA-N

Compound name

5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

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]+	558.229976	230.0
[M+Na]+	580.211918	233.1
[M-H]-	556.215424	236.3
[M+NH4]+	575.256523	229.9
[M+K]+	596.185858	225.4
[M+H-H2O]+	540.219960	218.6
[M+HCOO]-	602.220901	232.3
[M+CH3COO]-	616.236551	253.5
[M+Na-2H]-	578.197366	227.7
[M]+	557.22215142	230.8
[M]-	557.22324858	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.229976

230.0

[M+Na]+

580.211918

233.1

[M-H]-

556.215424

236.3

[M+NH4]+

575.256523

229.9

[M+K]+

596.185858

225.4

[M+H-H2O]+

540.219960

218.6

[M+HCOO]-

602.220901

232.3

[M+CH3COO]-

616.236551

253.5

[M+Na-2H]-

578.197366

227.7

[M]+

557.22215142

230.8

[M]-

557.22324858

230.8

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

Ceritinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe