Lecufexor (C32H21Cl3N2O5)

Structural Information

Molecular Formula

SMILES

C1CC1C2=C(C(=NO2)C3=C(C=CC=C3Cl)Cl)COC4=CC(=C(C=C4)C#CC5=CC(=C6C(=C5)N=C(O6)C7CC7)C(=O)O)Cl

InChI

InChI=1S/C32H21Cl3N2O5/c33-23-2-1-3-24(34)27(23)28-22(29(42-37-28)18-6-7-18)15-40-20-11-10-17(25(35)14-20)5-4-16-12-21(32(38)39)30-26(13-16)36-31(41-30)19-8-9-19/h1-3,10-14,18-19H,6-9,15H2,(H,38,39)

InChIKey

AJAPXAHNLZNFGP-UHFFFAOYSA-N

Compound name

5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-cyclopropyl-1,3-benzoxazole-7-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]+	619.05888	207.7
[M+Na]+	641.04082	226.2
[M-H]-	617.04432	218.3
[M+NH4]+	636.08542	204.8
[M+K]+	657.01476	213.8
[M+H-H2O]+	601.04886	200.4
[M+HCOO]-	663.04980	209.5
[M+CH3COO]-	677.06545	214.2
[M+Na-2H]-	639.02627	203.4
[M]+	618.05105	217.2
[M]-	618.05215	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.05888

207.7

[M+Na]+

641.04082

226.2

[M-H]-

617.04432

218.3

[M+NH4]+

636.08542

204.8

[M+K]+

657.01476

213.8

[M+H-H2O]+

601.04886

200.4

[M+HCOO]-

663.04980

209.5

[M+CH3COO]-

677.06545

214.2

[M+Na-2H]-

639.02627

203.4

[M]+

618.05105

217.2

[M]-

618.05215

217.2

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

Lecufexor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe