Dataset

Isocochlioquinone A

This MassBank record with Accession MSBNK-Fiocruz-FIO00557 contains the MS2 mass spectrum of Isocochlioquinone A with the InChIkey LNHBZLVBPXKQDO-ZCWCYIRTSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,26-27,32-33,35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,26+,27?,30-/m0/s1
SMILES [C@@H]([C@@H](C)c(c4O)cc(c(c41)C(C([C@@]32C)C([C@@H](C)C[C@]([H])2O[C@H](CC3)[C@](C)(C)O)O1)=O)O)([C@@H](C)CC)OC(C)=O
InChI Key LNHBZLVBPXKQDO-ZCWCYIRTSA-N
Molecular Formula C30H44O8
Exact Mass 532.304 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00557
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:35:06.749584
MetadataModified 2024-01-11T16:35:06.930022
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
134747262 PubChem
The data in this table is sourced from UniChem at EBI.