Dataset

Rauwolscine

This MassBank record with Accession MSBNK-Washington_State_Univ-BML82041 contains the MS mass spectrum of Rauwolscine with the InChIkey BLGXFZZNTVWLAY-DIRVCLHFSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1
SMILES COC(=O)[C@@H]1[C@H](CC[C@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
InChI Key BLGXFZZNTVWLAY-DIRVCLHFSA-N
Molecular Formula C21H26N2O3
Exact Mass 354.194 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML82041
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:28:16.571620
MetadataModified 2024-01-11T22:28:16.772435
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
48562 ChEBI
CHEMBL10347 ChEMBL
1933638 eMolecules
T4LJ7LU45W FDA SRS
SCHEMBL244514 SureChEMBL
J5.556E Nikkaji
643606 PubChem
60026259 NMRShiftDB
14778712 PubChem: Thomson Pharma
LSM-15381 LINCS
131-03-3 ACToR
PD050456 ProbesDrugs
50026636 BindingDB
136 Guide to Pharmacology
ZINC000003977785 ZINC
DTXSID2045608 EPA CompTox Dashboard
223 Guide to Pharmacology
MTBLC48562 Metabolights
CB4874933 ChemicalBook
The data in this table is sourced from UniChem at EBI.