PubChemLite - Ulixertinib (C21H22Cl2N4O2)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=NC=C(C(=C1)C2=CNC(=C2)C(=O)N[C@H](CO)C3=CC(=CC=C3)Cl)Cl

InChI

InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1

InChIKey

KSERXGMCDHOLSS-LJQANCHMSA-N

Compound name

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)pyridin-4-yl]-1H-pyrrole-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]+	433.11925	199.7
[M+Na]+	455.10119	205.6
[M-H]-	431.10469	204.0
[M+NH4]+	450.14579	207.8
[M+K]+	471.07513	197.8
[M+H-H2O]+	415.10923	191.0
[M+HCOO]-	477.11017	208.4
[M+CH3COO]-	491.12582	226.8
[M+Na-2H]-	453.08664	197.1
[M]+	432.11142	201.3
[M]-	432.11252	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.11925

199.7

[M+Na]+

455.10119

205.6

[M-H]-

431.10469

204.0

[M+NH4]+

450.14579

207.8

[M+K]+

471.07513

197.8

[M+H-H2O]+

415.10923

191.0

[M+HCOO]-

477.11017

208.4

[M+CH3COO]-

491.12582

226.8

[M+Na-2H]-

453.08664

197.1

[M]+

432.11142

201.3

[M]-

432.11252

201.3

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

Ulixertinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe