Dataset

Isoreserpin; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR304958 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

IsoreserpinHTML

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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

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-PR304958
Version
Author
Maintainer
Language
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
CHEBI:92652	chebi
CHEMBL388848	chembl
731599	surechembl
5701996	pubchem
PD002015	probes_and_drugs
The data in this table is sourced from UniChem at EBI.