Dataset

PRZ_M632a

This MassBank record with Accession MSBNK-Eawag_Additional_Specs-ET201352 contains the MS2 mass spectrum of PRZ_M632a with the InChIkey UNCSXZRCRHPBJA-PQCYZMNFSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H26Cl3N3O11S/c1-2-4-26(21(31)27-5-3-25-10-27)6-7-35-18-11(22)8-12(23)19(14(18)24)38-20-17(30)16(29)15(28)13(37-20)9-36-39(32,33)34/h3,5,8,10,13,15-17,20,28-30H,2,4,6-7,9H2,1H3,(H,32,33,34)/t13-,15-,16+,17-,20?/m1/s1
SMILES CCCN(CCOC1=C(Cl)C(OC2O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)=C(Cl)C=C1Cl)C(=O)N1C=CN=C1
InChI Key UNCSXZRCRHPBJA-PQCYZMNFSA-N
Molecular Formula C21H26Cl3N3O11S
Exact Mass 633.035 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-ET201352
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T14:49:41.817570
MetadataModified 2025-02-09T11:07:27.760948
MetadataPublished 2016-02-18
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
134770915 PubChem
DTXSID80891615 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.