PubChemLite - Macitentan (C19H20Br2N6O4S)

Structural Information

Molecular Formula

SMILES

CCCNS(=O)(=O)NC1=C(C(=NC=N1)OCCOC2=NC=C(C=N2)Br)C3=CC=C(C=C3)Br

InChI

InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)

InChIKey

JGCMEBMXRHSZKX-UHFFFAOYSA-N

Compound name

5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine

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]+	586.97068	174.6
[M+Na]+	608.95262	182.7
[M-H]-	584.95612	181.7
[M+NH4]+	603.99722	179.9
[M+K]+	624.92656	166.0
[M+H-H2O]+	568.96066	179.2
[M+HCOO]-	630.96160	184.2
[M+CH3COO]-	644.97725	243.3
[M+Na-2H]-	606.93807	182.9
[M]+	585.96285	212.4
[M]-	585.96395	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.97068

174.6

[M+Na]+

608.95262

182.7

[M-H]-

584.95612

181.7

[M+NH4]+

603.99722

179.9

[M+K]+

624.92656

166.0

[M+H-H2O]+

568.96066

179.2

[M+HCOO]-

630.96160

184.2

[M+CH3COO]-

644.97725

243.3

[M+Na-2H]-

606.93807

182.9

[M]+

585.96285

212.4

[M]-

585.96395

212.4

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

Macitentan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe