PubChemLite - Vidupiprant (C28H27Cl2FN2O6S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)C1=CC(=C(C=C1)OC2=C(C=C(C(=C2)F)CC(=O)O)Cl)NS(=O)(=O)C3=C(C=C(C=C3)C4CC4)Cl

InChI

InChI=1S/C28H27Cl2FN2O6S/c1-28(2,3)32-27(36)17-6-8-23(39-24-14-21(31)18(11-19(24)29)13-26(34)35)22(12-17)33-40(37,38)25-9-7-16(10-20(25)30)15-4-5-15/h6-12,14-15,33H,4-5,13H2,1-3H3,(H,32,36)(H,34,35)

InChIKey

PFWVGKROPKKEDW-UHFFFAOYSA-N

Compound name

2-[4-[4-(tert-butylcarbamoyl)-2-[(2-chloro-4-cyclopropylphenyl)sulfonylamino]phenoxy]-5-chloro-2-fluorophenyl]acetic 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]+	609.10238	237.6
[M+Na]+	631.08432	249.3
[M+NH4]+	626.12892	241.4
[M+K]+	647.05826	243.4
[M-H]-	607.08782	246.9
[M+Na-2H]-	629.06977	245.3
[M]+	608.09455	243.7
[M]-	608.09565	243.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.10238

237.6

[M+Na]+

631.08432

249.3

[M+NH4]+

626.12892

241.4

[M+K]+

647.05826

243.4

[M-H]-

607.08782

246.9

[M+Na-2H]-

629.06977

245.3

[M]+

608.09455

243.7

[M]-

608.09565

243.7

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

Vidupiprant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe