PubChemLite - Sivopixant (C25H22ClN5O5)

Structural Information

Molecular Formula

SMILES

C[C@@H](CN1C(=O)N=C(N(C1=O)CC2=CC=C(C=C2)Cl)NC3=CC=C(C=C3)OC4=CC=CC=N4)C(=O)O

InChI

InChI=1S/C25H22ClN5O5/c1-16(22(32)33)14-31-24(34)29-23(30(25(31)35)15-17-5-7-18(26)8-6-17)28-19-9-11-20(12-10-19)36-21-4-2-3-13-27-21/h2-13,16H,14-15H2,1H3,(H,32,33)(H,28,29,34)/t16-/m0/s1

InChIKey

SKZQFKBIJUXXCG-INIZCTEOSA-N

Compound name

(2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic 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]+	508.13823	218.4
[M+Na]+	530.12017	234.9
[M+NH4]+	525.16477	221.5
[M+K]+	546.09411	228.0
[M-H]-	506.12367	223.3
[M+Na-2H]-	528.10562	227.9
[M]+	507.13040	222.3
[M]-	507.13150	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.13823

218.4

[M+Na]+

530.12017

234.9

[M+NH4]+

525.16477

221.5

[M+K]+

546.09411

228.0

[M-H]-

506.12367

223.3

[M+Na-2H]-

528.10562

227.9

[M]+

507.13040

222.3

[M]-

507.13150

222.3

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

Sivopixant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe