Dataset

Petiline

This MassBank record with Accession MSBNK-RIKEN-PR301410 contains the MS2 mass spectrum of Petiline with the InChIkey QAGPPGDCPAPQLW-HAQROMNMSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C27H43NO2/c1-16-5-8-24(28-15-16)17(2)20-6-7-21-19-14-25(30)23-13-18(29)9-11-27(23,4)22(19)10-12-26(20,21)3/h16-23,29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23+,26+,27+/m0/s1
SMILES C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C1=NC[C@@H](C)CC1
InChI Key QAGPPGDCPAPQLW-HAQROMNMSA-N
Molecular Formula C27H43NO2
Exact Mass 413.646 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-PR301410
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:34:28.597826
MetadataModified 2025-02-09T18:24:57.587724
MetadataPublished 2019-03-28
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
60070939 NMRShiftDB
11875904 PubChem
The data in this table is sourced from UniChem at EBI.