Asciminib (C20H18ClF2N5O3)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@@H]1O)C2=C(C=C(C=N2)C(=O)NC3=CC=C(C=C3)OC(F)(F)Cl)C4=CC=NN4

InChI

InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1

InChIKey

VOVZXURTCKPRDQ-CQSZACIVSA-N

Compound name

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-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]+	450.11391	197.5
[M+Na]+	472.09585	203.8
[M-H]-	448.09935	201.0
[M+NH4]+	467.14045	203.0
[M+K]+	488.06979	196.6
[M+H-H2O]+	432.10389	185.1
[M+HCOO]-	494.10483	205.3
[M+CH3COO]-	508.12048	204.1
[M+Na-2H]-	470.08130	195.5
[M]+	449.10608	194.4
[M]-	449.10718	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.11391

197.5

[M+Na]+

472.09585

203.8

[M-H]-

448.09935

201.0

[M+NH4]+

467.14045

203.0

[M+K]+

488.06979

196.6

[M+H-H2O]+

432.10389

185.1

[M+HCOO]-

494.10483

205.3

[M+CH3COO]-

508.12048

204.1

[M+Na-2H]-

470.08130

195.5

[M]+

449.10608

194.4

[M]-

449.10718

194.4

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

Asciminib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe