Dataset

5(S)-5-carboxystrictosidine

This MassBank record with Accession MSBNK-RIKEN-PR300285 contains the MS2 mass spectrum of 5(S)-5-carboxystrictosidine with the InChIkey LHKZIVMTXZLOTP-RMKGEEGASA-N.

Chemical Info

molecular Image
InChI InChI=1S/C28H34N2O11/c1-3-12-14(8-18-21-15(9-19(29-18)25(35)36)13-6-4-5-7-17(13)30-21)16(26(37)38-2)11-39-27(12)41-28-24(34)23(33)22(32)20(10-31)40-28/h3-7,11-12,14,18-20,22-24,27-34H,1,8-10H2,2H3,(H,35,36)/t12-,14+,18+,19+,20-,22-,23+,24-,27+,28+/m1/s1
SMILES COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]1N[C@@H](CC2=C1NC1=CC=CC=C21)C(O)=O
InChI Key LHKZIVMTXZLOTP-RMKGEEGASA-N
Molecular Formula C28H34N2O11
Exact Mass 574.583 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-PR300285
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T19:42:49.548569
MetadataModified 2025-02-09T18:29:11.302547
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
10483216 PubChem
J503.095A Nikkaji
CHEMBL4442305 ChEMBL
MCULE-2836367300 Mcule
ZINC000058553460 ZINC
15507133 PubChem: Thomson Pharma
60023909 NMRShiftDB
25720217 eMolecules
The data in this table is sourced from UniChem at EBI.