Dataset

Isoreserpin

This MassBank record with Accession MSBNK-RIKEN-PR301011 contains the MS2 mass spectrum of Isoreserpin with the InChIkey QEVHRUUCFGRFIF-VPHNHGCZSA-N.

Chemical Info

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-PR301011
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:38:18.177956
MetadataModified 2024-01-11T20:38:18.340887
MetadataPublished 2019-03-28
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
MCULE-1769487414 Mcule
SCHEMBL731599 SureChEMBL
J125.604A Nikkaji
ZINC000003978051 ZINC
92652 ChEBI
MTBLC92652 Metabolights
DTXSID50858952 EPA CompTox Dashboard
CHEMBL388848 ChEMBL
500144 eMolecules
The data in this table is sourced from UniChem at EBI.