Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C120H78N12/c1-9-29-73(30-10-1)109-85-49-53-89(121-85)111(75-33-13-3-14-34-75)93-57-65-101(125-93)117(102-66-58-94(126-102)112(76-35-15-4-16-36-76)90-54-50-86(109)122-90)81-45-25-27-47-83(81)119-105-69-61-97(129-105)115(79-41-21-7-22-42-79)99-63-71-107(131-99)120(108-72-64-100(132-108)116(80-43-23-8-24-44-80)98-62-70-106(119)130-98)84-48-28-26-46-82(84)118-103-67-59-95(127-103)113(77-37-17-5-18-38-77)91-55-51-87(123-91)110(74-31-11-2-12-32-74)88-52-56-92(124-88)114(78-39-19-6-20-40-78)96-60-68-104(118)128-96/h1-72,121,123,126,128-129,132H/b109-85-,109-86-,110-87-,110-88-,111-89-,111-93-,112-90-,112-94-,113-91-,113-95-,114-92-,114-96-,115-97-,115-99-,116-98-,116-100-,117-101-,117-102-,118-103-,118-104-,119-105-,119-106-,120-107-,120-108-
SMILES	c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1ccccc1/C/1=c/4\cc/c(=C(/C5=N/C(=C(\c6[nH]c(/C(=C/7\N=C1C=C7)/c1ccccc1)cc6)/c1ccccc1)/C=C5)\c1ccccc1)/[nH]4)/C=C3)\c1ccccc1)/[nH]2)/c1ccccc1/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1ccccc1)/C=C3)\c1ccccc1)/[nH]2)/c1ccccc1
InChI Key	MGTQLOOLBARGGW-FOTJXGMTSA-N
Molecular Formula	C120H78N12
Exact Mass	1687.984 g/mol

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.14272/MGTQLOOLBARGGW-FOTJXGMTSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/MGTQLOOLBARGGW-FOTJXGMTSA-N/CHMO0000470
Version
Author	Christoph Schissler
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T04:31:01.721141
MetadataModified	2024-09-07T19:44:24.368273
MetadataPublished	2021-05-14
Related Molecule

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

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