PubChemLite - Bosentan (C27H29N5O6S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4OC

InChI

InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)

InChIKey

GJPICJJJRGTNOD-UHFFFAOYSA-N

Compound name

4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide

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]+	552.19112	230.2
[M+Na]+	574.17306	243.9
[M+NH4]+	569.21766	232.5
[M+K]+	590.14700	237.0
[M-H]-	550.17656	234.2
[M+Na-2H]-	572.15851	239.7
[M]+	551.18329	233.7
[M]-	551.18439	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.19112

230.2

[M+Na]+

574.17306

243.9

[M+NH4]+

569.21766

232.5

[M+K]+

590.14700

237.0

[M-H]-

550.17656

234.2

[M+Na-2H]-

572.15851

239.7

[M]+

551.18329

233.7

[M]-

551.18439

233.7

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

Bosentan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe