PubChemLite - Tezosentan (C27H27N9O6S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CN=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=CC(=NC=C3)C4=NNN=N4)OCCO)OC5=CC=CC=C5OC

InChI

InChI=1S/C27H27N9O6S/c1-16(2)18-8-9-22(29-15-18)43(38,39)34-26-23(42-21-7-5-4-6-20(21)40-3)27(41-13-12-37)31-24(30-26)17-10-11-28-19(14-17)25-32-35-36-33-25/h4-11,14-16,37H,12-13H2,1-3H3,(H,30,31,34)(H,32,33,35,36)

InChIKey

TUYWTLTWNJOZNY-UHFFFAOYSA-N

Compound name

N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)pyridin-4-yl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide

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]+	606.18778	232.6
[M+Na]+	628.16972	246.1
[M+NH4]+	623.21432	232.5
[M+K]+	644.14366	243.1
[M-H]-	604.17322	235.9
[M+Na-2H]-	626.15517	241.6
[M]+	605.17995	235.5
[M]-	605.18105	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.18778

232.6

[M+Na]+

628.16972

246.1

[M+NH4]+

623.21432

232.5

[M+K]+

644.14366

243.1

[M-H]-

604.17322

235.9

[M+Na-2H]-

626.15517

241.6

[M]+

605.17995

235.5

[M]-

605.18105

235.5

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

Tezosentan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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