Dataset

Thalsimidine; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR301077 contains the MS2 mass spectrum of Thalsimidine with the InChIkey CLDCTFPNFRITPI-MUUNZHRXSA-N.

Chemical Information

molecular Image

InChI	InChI=1S/C37H38N2O7/c1-39-15-13-25-33-28(39)17-22-8-11-29(41-2)31(18-22)45-24-9-6-21(7-10-24)16-27-26-20-32(30(42-3)19-23(26)12-14-38-27)46-35(33)37(44-5)36(43-4)34(25)40/h6-11,18-20,28,40H,12-17H2,1-5H3/t28-/m1/s1
SMILES	COC1=C2OC3=CC=C(CC4=NCCC5=CC(OC)=C(OC6=C(OC)C(OC)=C(O)C7=C6[C@@H](CC(C=C1)=C2)N(C)CC7)C=C45)C=C3
InChI Key	CLDCTFPNFRITPI-MUUNZHRXSA-N
Molecular Formula	C37H38N2O7
Exact Mass	622.718 g/mol

Data and Resources

ThalsimidineHTML

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Related Molecule ⌄

(14R)-9,20,21,25-tetramethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-tridecaen-19-ol

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-PR301077
Version
Author
Maintainer
Language
MetadataPublished	2019-03-28
Related Molecule	(14R)-9,20,21,25-tetramethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-tridecaen-19-ol

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
16396557	pubchem
Molport-001-728-110	molport
The data in this table is sourced from UniChem at EBI.