Dataset

Voacamine; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR304656 contains the MS2 mass spectrum of Voacamine with the InChIkey VCMIRXRRQJNZJT-UHFFFAOYSA-N.

Chemical Information

molecular Image

InChI	InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3
SMILES	CCC1CC2CN3CCC4=C(NC5=CC(C6CC7C(C(CC8=C6NC6=CC=CC=C86)N(C)CC7=CC)C(=O)OC)=C(OC)C=C45)C(C2)(C13)C(=O)OC
InChI Key	VCMIRXRRQJNZJT-UHFFFAOYSA-N
Molecular Formula	C43H52N4O5
Exact Mass	704.912 g/mol

Data and Resources

VoacamineHTML

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Related Molecule ⌄

methyl 17-ethyl-6-(15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

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-PR304656
Version
Author
Maintainer
Language
MetadataPublished	2019-03-28
Related Molecule	methyl 17-ethyl-6-(15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
PD030620	ProbesDrugs
579054	PubChem
YURFAV	CCDC
The data in this table is sourced from UniChem at EBI.