PubChemLite - Hydroxy bosentan (C27H29N5O7S)

Structural Information

Molecular Formula

SMILES

CC(C)(CO)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/C27H29N5O7S/c1-27(2,17-34)18-9-11-19(12-10-18)40(35,36)32-23-22(39-21-8-5-4-7-20(21)37-3)26(38-16-15-33)31-25(30-23)24-28-13-6-14-29-24/h4-14,33-34H,15-17H2,1-3H3,(H,30,31,32)

InChIKey

FAJQMBCLPZWTQJ-UHFFFAOYSA-N

Compound name

N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-(1-hydroxy-2-methylpropan-2-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]+	568.18608	232.2
[M+Na]+	590.16802	244.8
[M+NH4]+	585.21262	233.6
[M+K]+	606.14196	238.8
[M-H]-	566.17152	235.2
[M+Na-2H]-	588.15347	240.8
[M]+	567.17825	235.2
[M]-	567.17935	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.18608

232.2

[M+Na]+

590.16802

244.8

[M+NH4]+

585.21262

233.6

[M+K]+

606.14196

238.8

[M-H]-

566.17152

235.2

[M+Na-2H]-

588.15347

240.8

[M]+

567.17825

235.2

[M]-

567.17935

235.2

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

Hydroxy bosentan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe