Dataset

Bosentan

This MassBank record with Accession MSBNK-CASMI_2016-SM851552 contains the MS2 mass spectrum of Bosentan with the InChIkey GJPICJJJRGTNOD-UHFFFAOYSA-N.

Chemical Info

molecular Image
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)
SMILES COC1=CC=CC=C1OC1=C(OCCO)N=C(N=C1NS(=O)(=O)C1=CC=C(C=C1)C(C)(C)C)C1=NC=CC=N1
InChI Key GJPICJJJRGTNOD-UHFFFAOYSA-N
Molecular Formula C27H29N5O6S
Exact Mass 551.184 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-CASMI_2016-SM851552
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:42:25.487205
MetadataModified 2024-01-11T12:42:25.636349
MetadataPublished 2016-12-12
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables