Dataset

Roxithromycin

This MassBank record with Accession MSBNK-Waters-WA002472 contains the MS mass spectrum of Roxithromycin with the InChIkey RXZBMPWDPOLZGW-HEWSMUCTSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
SMILES C(OC(O3)CC(OC)(C(O)C(C)3)C)(C1C)C(C(OC(CC)C(C(C(C(C(C)CC(C1OC(C2O)OC(C)CC2N(C)C)(C)O)=NOCOCCOC)C)O)(C)O)=O)C
InChI Key RXZBMPWDPOLZGW-HEWSMUCTSA-N
Molecular Formula C41H76N2O15
Exact Mass 836.525 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA002472
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:48:09.730229
MetadataModified 2024-01-11T22:48:09.888565
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
32109 ChEBI
C13173 KEGG Ligand
12012902 PubChem: Drugs of the Future
CHEMBL1235718 ChEMBL
SCHEMBL13697435 SureChEMBL
PD021591 ProbesDrugs
5480431 PubChem
Roxithromycin(Roxl-150) Selleck
ZINC000096061888 ZINC
CB43164664 ChemicalBook
CB1707342 ChemicalBook
7LG42MZ5GK FDA SRS
The data in this table is sourced from UniChem at EBI.