PubChemLite - Selexipag (C26H32N4O4S)

Structural Information

Molecular Formula

SMILES

CC(C)N(CCCCOCC(=O)NS(=O)(=O)C)C1=CN=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C26H32N4O4S/c1-20(2)30(16-10-11-17-34-19-24(31)29-35(3,32)33)23-18-27-25(21-12-6-4-7-13-21)26(28-23)22-14-8-5-9-15-22/h4-9,12-15,18,20H,10-11,16-17,19H2,1-3H3,(H,29,31)

InChIKey

QXWZQTURMXZVHJ-UHFFFAOYSA-N

Compound name

2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]-N-methylsulfonylacetamide

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]+	497.22170	216.0
[M+Na]+	519.20364	226.6
[M+NH4]+	514.24824	219.9
[M+K]+	535.17758	219.1
[M-H]-	495.20714	220.2
[M+Na-2H]-	517.18909	224.3
[M]+	496.21387	219.0
[M]-	496.21497	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.22170

216.0

[M+Na]+

519.20364

226.6

[M+NH4]+

514.24824

219.9

[M+K]+

535.17758

219.1

[M-H]-

495.20714

220.2

[M+Na-2H]-

517.18909

224.3

[M]+

496.21387

219.0

[M]-

496.21497

219.0

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

Selexipag

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe