Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C82H56N8O4.2ClH.2Mn/c1-3-93-81(91)54-28-24-52(25-29-54)77-60-34-32-56(83-60)48-57-33-35-61(84-57)78(53-26-30-55(31-27-53)82(92)94-4-2)69-43-47-73(90-69)80(72-46-42-68(77)89-72)59-23-15-14-22-58(59)79-70-44-40-66(87-70)75(50-18-10-6-11-19-50)64-38-36-62(85-64)74(49-16-8-5-9-17-49)63-37-39-65(86-63)76(51-20-12-7-13-21-51)67-41-45-71(79)88-67;;;;/h5-48H,3-4H2,1-2H3,(H2-2,83,84,85,86,87,88,89,90,91,92);2*1H;;/q-2;;;2*+3/p-4/b56-48-,57-48-,74-62-,74-63-,75-64-,75-66-,76-65-,76-67-,77-60-,77-68-,78-61-,78-69-,79-70-,79-71-,80-72-,80-73-;;;;
SMILES	CCOC(=O)c1ccc(cc1)/C/1=c/2\cc/c/3=C(/C4=N/C(=C(\c5n([Mn](n23)Cl)c(/C=C/2\N=C1C=C2)cc5)/c1ccc(cc1)C(=O)OCC)/C=C4)\c1ccccc1/C/1=C/2\C=CC(=N2)/C(=c/2\n3[Mn](n4c1ccc4/C(=C\1/C=CC(=N1)/C(=c\3/cc2)/c1ccccc1)/c1ccccc1)Cl)/c1ccccc1
InChI Key	DYSYYPJZFGJYMY-OOBAMIPXSA-J
Molecular Formula	C82H56Cl2Mn2N8O4+2
Exact Mass	1396.139 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/DYSYYPJZFGJYMY-OOBAMIPXSA-J/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/DYSYYPJZFGJYMY-OOBAMIPXSA-J/CHMO0000470
Version
Author	Christoph Schissler
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T03:02:06.503445
MetadataModified	2024-09-07T17:47:15.945476
MetadataPublished	2020-04-17

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
No additional information available for this Dataset.