PubChemLite - Edonentan (C28H32N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(ON=C1NS(=O)(=O)C2=CC=CC=C2C3=C(C=C(C=C3)C4=NC=CO4)CN(C)C(=O)CC(C)(C)C)C

InChI

InChI=1S/C28H32N4O5S/c1-18-19(2)37-30-26(18)31-38(34,35)24-10-8-7-9-23(24)22-12-11-20(27-29-13-14-36-27)15-21(22)17-32(6)25(33)16-28(3,4)5/h7-15H,16-17H2,1-6H3,(H,30,31)

InChIKey

ORJRYNKVKJAJPY-UHFFFAOYSA-N

Compound name

N-[[2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N,3,3-trimethylbutanamide

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]+	537.21663	232.7
[M+Na]+	559.19857	239.9
[M-H]-	535.20207	247.6
[M+NH4]+	554.24317	237.0
[M+K]+	575.17251	238.5
[M+H-H2O]+	519.20661	224.3
[M+HCOO]-	581.20755	248.7
[M+CH3COO]-	595.22320	251.8
[M+Na-2H]-	557.18402	232.0
[M]+	536.20880	243.5
[M]-	536.20990	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.21663

232.7

[M+Na]+

559.19857

239.9

[M-H]-

535.20207

247.6

[M+NH4]+

554.24317

237.0

[M+K]+

575.17251

238.5

[M+H-H2O]+

519.20661

224.3

[M+HCOO]-

581.20755

248.7

[M+CH3COO]-

595.22320

251.8

[M+Na-2H]-

557.18402

232.0

[M]+

536.20880

243.5

[M]-

536.20990

243.5

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

Edonentan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe