Dataset

Roxithromycin

This MassBank record with Accession MSBNK-Athens_Univ-AU218510 contains the MS2 mass spectrum of Roxithromycin with the InChIkey RXZBMPWDPOLZGW-XMRMVWPWSA-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 CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI Key RXZBMPWDPOLZGW-XMRMVWPWSA-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/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU218510
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T10:13:00.765507
MetadataModified 2025-02-08T19:11:45.502763
MetadataPublished 2016-02-26
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
48935 ChEBI
SCHEMBL65985 SureChEMBL
ZINC000096006016 ZINC
14791576 PubChem: Thomson Pharma
14816129 PubChem: Thomson Pharma
PD001009 ProbesDrugs
6915744 PubChem
CHEMBL1214185 ChEMBL
ROX PDBe
RU 28965 clinicaltrials
ROXITHROMYCIN clinicaltrials
RU 965 clinicaltrials
HY-B0435 MedChemExpress
1465 Guide to Pharmacology
21KOF230FA FDA SRS
LSM-45095 LINCS
2410 DrugCentral
J1.677.072H Nikkaji
J227.543K Nikkaji
50248154 BindingDB
EWETUV CCDC
ROXITHROMYCIN rxnorm
RU-28965 clinicaltrials
RU-965 clinicaltrials
The data in this table is sourced from UniChem at EBI.