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	219.5
[M+Na]+	519.20364	221.9
[M-H]-	495.20714	226.6
[M+NH4]+	514.24824	223.1
[M+K]+	535.17758	217.3
[M+H-H2O]+	479.21168	207.4
[M+HCOO]-	541.21262	233.5
[M+CH3COO]-	555.22827	245.1
[M+Na-2H]-	517.18909	220.6
[M]+	496.21387	225.1
[M]-	496.21497	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.22170

219.5

[M+Na]+

519.20364

221.9

[M-H]-

495.20714

226.6

[M+NH4]+

514.24824

223.1

[M+K]+

535.17758

217.3

[M+H-H2O]+

479.21168

207.4

[M+HCOO]-

541.21262

233.5

[M+CH3COO]-

555.22827

245.1

[M+Na-2H]-

517.18909

220.6

[M]+

496.21387

225.1

[M]-

496.21497

225.1

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

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