PubChemLite - Unecritinib (C23H24Cl2FN5O2)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)NC(=O)C

InChI

InChI=1S/C23H24Cl2FN5O2/c1-13(21-18(24)3-4-19(26)22(21)25)33-20-9-15(10-28-23(20)30-14(2)32)16-11-29-31(12-16)17-5-7-27-8-6-17/h3-4,9-13,17,27H,5-8H2,1-2H3,(H,28,30,32)/t13-/m1/s1

InChIKey

HBWSXXBJOQKNBL-CYBMUJFWSA-N

Compound name

N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-yl]acetamide

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]+	492.13640	212.9
[M+Na]+	514.11834	225.9
[M+NH4]+	509.16294	217.4
[M+K]+	530.09228	220.4
[M-H]-	490.12184	216.3
[M+Na-2H]-	512.10379	219.1
[M]+	491.12857	215.9
[M]-	491.12967	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.13640

212.9

[M+Na]+

514.11834

225.9

[M+NH4]+

509.16294

217.4

[M+K]+

530.09228

220.4

[M-H]-

490.12184

216.3

[M+Na-2H]-

512.10379

219.1

[M]+

491.12857

215.9

[M]-

491.12967

215.9

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

Unecritinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe