Dataset

Ajmaline; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR301043 contains the MS2 mass spectrum of Ajmaline with the InChIkey CJDRUOGAGYHKKD-UORGRDHFSA-N.

Chemical Information

molecular Image

InChI	InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14?,15-,16?,17-,18+,19+,20+/m0/s1
SMILES	CC[C@H]1[C@@H]2CC3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H](C2[C@H]4O)N3[C@@H]1O
InChI Key	CJDRUOGAGYHKKD-UORGRDHFSA-N
Molecular Formula	C20H26N2O2
Exact Mass	326.440 g/mol

Data and Resources

AjmalineHTML

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Related Molecule ⌄

(1R,9R,12R,13S,14R,16S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol

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-PR301043
Version
Author
Maintainer
Language
MetadataPublished	2019-03-28
Related Molecule	(1R,9R,12R,13S,14R,16S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
44891335	PubChem
C06542	KEGG Ligand
The data in this table is sourced from UniChem at EBI.