PubChemLite - Desmethyl bosentan (C26H27N5O6S)

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=C4O

InChI

InChI=1S/C26H27N5O6S/c1-26(2,3)17-9-11-18(12-10-17)38(34,35)31-22-21(37-20-8-5-4-7-19(20)33)25(36-16-15-32)30-24(29-22)23-27-13-6-14-28-23/h4-14,32-33H,15-16H2,1-3H3,(H,29,30,31)

InChIKey

STTLKJGYAWXIPP-UHFFFAOYSA-N

Compound name

4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-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]+	538.17548	226.1
[M+Na]+	560.15742	239.4
[M+NH4]+	555.20202	228.2
[M+K]+	576.13136	233.0
[M-H]-	536.16092	229.6
[M+Na-2H]-	558.14287	235.2
[M]+	537.16765	229.3
[M]-	537.16875	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.17548

226.1

[M+Na]+

560.15742

239.4

[M+NH4]+

555.20202

228.2

[M+K]+

576.13136

233.0

[M-H]-

536.16092

229.6

[M+Na-2H]-

558.14287

235.2

[M]+

537.16765

229.3

[M]-

537.16875

229.3

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

Desmethyl bosentan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe