Dataset

Isoreserpin; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR304950 contains the MS2 mass spectrum of Isoreserpin with the InChIkey QEVHRUUCFGRFIF-VPHNHGCZSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24+,27-,28+,31+/m1/s1
SMILES CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
InChI Key QEVHRUUCFGRFIF-VPHNHGCZSA-N
Molecular Formula C33H40N2O9
Exact Mass 608.688 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR304950
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MetadataPublished 2019-03-28
Related Molecule
  • methyl (1S,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    5701996 PubChem
    60064043 NMRShiftDB
    16929125 PubChem: Thomson Pharma
    PD002015 ProbesDrugs
    LSM-2816 LINCS
    500144 eMolecules
    ZINC000003978051 ZINC
    MTBLC92652 Metabolights
    DTXSID50858952 EPA CompTox Dashboard
    MCULE-1769487414 Mcule
    SCHEMBL731599 SureChEMBL
    J125.604A Nikkaji
    92652 ChEBI
    CHEMBL388848 ChEMBL
    The data in this table is sourced from UniChem at EBI.