Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C72H70N2O12S2/c1-75-57-35-51(36-58(76-2)69(57)83-9)73(52-37-59(77-3)70(84-10)60(38-52)78-4)49-25-21-47(22-26-49)65-29-31-67(87-65)55-33-43-13-17-45(55)19-15-44-14-18-46(20-16-43)56(34-44)68-32-30-66(88-68)48-23-27-50(28-24-48)74(53-39-61(79-5)71(85-11)62(40-53)80-6)54-41-63(81-7)72(86-12)64(42-54)82-8/h13-14,17-18,21-42H,15-16,19-20H2,1-12H3
SMILES	COc1cc(cc(c1OC)OC)N(c1cc(OC)c(c(c1)OC)OC)c1ccc(cc1)c1ccc(s1)c1cc2CCc3ccc(CCc1cc2)cc3c1ccc(s1)c1ccc(cc1)N(c1cc(OC)c(c(c1)OC)OC)c1cc(OC)c(c(c1)OC)OC
InChI Key	DEJHZAFVUSHPOQ-UHFFFAOYSA-N
Molecular Formula	C72H70N2O12S2
Exact Mass	1219.462 g/mol

Data and Resources

• mass spectrometry (MS)HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/DEJHZAFVUSHPOQ-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/DEJHZAFVUSHPOQ-UHFFFAOYSA-N/CHMO0000470
Version
Author	Steffen Otterbach
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T01:56:31.434744
MetadataModified	2024-09-08T01:56:31.434749
MetadataPublished	2023-11-13

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
169408872	PubChem
The data in this table is sourced from UniChem at EBI.