Quizartinib (C29H32N6O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=NO1)NC(=O)NC2=CC=C(C=C2)C3=CN4C5=C(C=C(C=C5)OCCN6CCOCC6)SC4=N3

InChI

InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)

InChIKey

CVWXJKQAOSCOAB-UHFFFAOYSA-N

Compound name

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

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]+	561.227876	227.1
[M+Na]+	583.209818	234.0
[M-H]-	559.213324	239.9
[M+NH4]+	578.254423	231.1
[M+K]+	599.183758	231.5
[M+H-H2O]+	543.217860	219.9
[M+HCOO]-	605.218801	238.9
[M+CH3COO]-	619.234451	234.4
[M+Na-2H]-	581.195266	225.8
[M]+	560.22005142	235.1
[M]-	560.22114858	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.227876

227.1

[M+Na]+

583.209818

234.0

[M-H]-

559.213324

239.9

[M+NH4]+

578.254423

231.1

[M+K]+

599.183758

231.5

[M+H-H2O]+

543.217860

219.9

[M+HCOO]-

605.218801

238.9

[M+CH3COO]-

619.234451

234.4

[M+Na-2H]-

581.195266

225.8

[M]+

560.22005142

235.1

[M]-

560.22114858

235.1

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

Quizartinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe