Izumerogant (C22H18ClF4N5O2)

Structural Information

Molecular Formula

SMILES

CC(C)(CCN1C(=C(C=N1)C2=C(C(=NO2)C3=C(C=CC=C3Cl)F)C4=NC=CC=N4)C(F)(F)F)O

InChI

InChI=1S/C22H18ClF4N5O2/c1-21(2,33)7-10-32-19(22(25,26)27)12(11-30-32)18-16(20-28-8-4-9-29-20)17(31-34-18)15-13(23)5-3-6-14(15)24/h3-6,8-9,11,33H,7,10H2,1-2H3

InChIKey

MRJLIFZIFUEXQG-UHFFFAOYSA-N

Compound name

4-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

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]+	496.11580	212.5
[M+Na]+	518.09774	224.7
[M-H]-	494.10124	215.6
[M+NH4]+	513.14234	215.5
[M+K]+	534.07168	216.6
[M+H-H2O]+	478.10578	198.1
[M+HCOO]-	540.10672	218.3
[M+CH3COO]-	554.12237	219.7
[M+Na-2H]-	516.08319	210.5
[M]+	495.10797	215.3
[M]-	495.10907	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.11580

212.5

[M+Na]+

518.09774

224.7

[M-H]-

494.10124

215.6

[M+NH4]+

513.14234

215.5

[M+K]+

534.07168

216.6

[M+H-H2O]+

478.10578

198.1

[M+HCOO]-

540.10672

218.3

[M+CH3COO]-

554.12237

219.7

[M+Na-2H]-

516.08319

210.5

[M]+

495.10797

215.3

[M]-

495.10907

215.3

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

Izumerogant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe