Dataset

EP_M637

This MassBank record with Accession MSBNK-Eawag_Additional_Specs-ET220603 contains the MS2 mass spectrum of EP_M637 with the InChIkey CQVYQYUSHAXATN-DWBNTRNDSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C27H30ClFN6O7S/c28-19-4-2-1-3-18(19)24(39)27(13-35-15-31-14-33-35,16-5-7-17(29)8-6-16)43-12-21(25(40)32-11-23(37)38)34-22(36)10-9-20(30)26(41)42/h1-8,14-15,20-21,24,39H,9-13,30H2,(H,32,40)(H,34,36)(H,37,38)(H,41,42)/t20-,21-,24+,27+/m0/s1
SMILES [H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CS[C@@](CN1C=NC=N1)([C@H](O)C1=CC=CC=C1Cl)C1=CC=C(F)C=C1)C(=O)N([H])CC(O)=O)C(O)=O
InChI Key CQVYQYUSHAXATN-DWBNTRNDSA-N
Molecular Formula C27H30ClFN6O7S
Exact Mass 636.157 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag_Additional_Specs-ET220603
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T14:49:41.486598
MetadataModified 2025-02-09T11:09:59.870706
MetadataPublished 2016-03-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
134724876 PubChem
DTXSID80891635 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.