Dataset

Medicagenic acid base + O-Hex-Malonylate

This MassBank record with Accession MSBNK-RIKEN-PR310659 contains the MS2 mass spectrum of Medicagenic acid base + O-Hex-Malonylate with the InChIkey JTKJAIJNMZCGNN-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C39H58O14/c1-34(2)11-13-39(32(48)49)14-12-36(4)19(20(39)16-34)7-8-23-35(3)17-21(40)30(47)38(6,24(35)9-10-37(23,36)5)33(50)53-31-29(46)28(45)27(44)22(52-31)18-51-26(43)15-25(41)42/h7,20-24,27-31,40,44-47H,8-18H2,1-6H3,(H,41,42)(H,48,49)
SMILES CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(=O)OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)C2C1)C(O)=O
InChI Key JTKJAIJNMZCGNN-UHFFFAOYSA-N
Molecular Formula C39H58O14
Exact Mass 750.879 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-PR310659
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:41:07.378710
MetadataModified 2024-01-11T20:41:07.571271
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
139291916 PubChem
The data in this table is sourced from UniChem at EBI.