PubChemLite - Cilofexor (C28H22Cl3N3O5)

Structural Information

Molecular Formula

SMILES

C1CC1C2=C(C(=NO2)C3=C(C=CC=C3Cl)Cl)COC4=CC(=C(C=C4)C5(CN(C5)C6=NC=CC(=C6)C(=O)O)O)Cl

InChI

InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36)

InChIKey

KZSKGLFYQAYZCO-UHFFFAOYSA-N

Compound name

2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carboxylic acid

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]+	586.06978	208.0
[M+Na]+	608.05172	216.5
[M-H]-	584.05522	217.8
[M+NH4]+	603.09632	200.6
[M+K]+	624.02566	213.8
[M+H-H2O]+	568.05976	193.7
[M+HCOO]-	630.06070	207.9
[M+CH3COO]-	644.07635	213.7
[M+Na-2H]-	606.03717	204.1
[M]+	585.06195	224.1
[M]-	585.06305	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.06978

208.0

[M+Na]+

608.05172

216.5

[M-H]-

584.05522

217.8

[M+NH4]+

603.09632

200.6

[M+K]+

624.02566

213.8

[M+H-H2O]+

568.05976

193.7

[M+HCOO]-

630.06070

207.9

[M+CH3COO]-

644.07635

213.7

[M+Na-2H]-

606.03717

204.1

[M]+

585.06195

224.1

[M]-

585.06305

224.1

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

Cilofexor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe