Dataset

iso-Roridine E

This MassBank record with Accession MSBNK-AAFC-AC000523 contains the MS2 mass spectrum of iso-Roridine E with the InChIkey KEEQQEKLEZRLDS-JULYGXFESA-N.

Chemical Info

molecular Image
InChI InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5+,8-6-,19-14+/t20-,21-,22+,23+,24+,27+,28+,29-/m0/s1
SMILES CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@@H](/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)[C@H](C)O)\C
InChI Key KEEQQEKLEZRLDS-JULYGXFESA-N
Molecular Formula C29H38O8
Exact Mass 514.257 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000523
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:24:58.577267
MetadataModified 2024-01-11T09:24:58.713080
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
5458516 PubChem
ZINC000085564265 ZINC
BIDPOT CCDC
The data in this table is sourced from UniChem at EBI.