Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C76H78N2S2/c1-73(2,3)57-25-37-63(38-26-57)77(64-39-27-58(28-40-64)74(4,5)6)61-33-21-55(22-34-61)69-45-47-71(79-69)67-49-51-13-17-53(67)19-15-52-14-18-54(20-16-51)68(50-52)72-48-46-70(80-72)56-23-35-62(36-24-56)78(65-41-29-59(30-42-65)75(7,8)9)66-43-31-60(32-44-66)76(10,11)12/h13-14,17-18,21-50H,15-16,19-20H2,1-12H3
SMILES	CC(c1ccc(cc1)N(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)c1ccc(s1)c1cc2CCc3ccc(CCc1cc2)cc3c1ccc(s1)c1ccc(cc1)N(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)(C)C
InChI Key	VSMLPIPFGGPRRP-UHFFFAOYSA-N
Molecular Formula	C76H78N2S2
Exact Mass	1083.576 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/VSMLPIPFGGPRRP-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/VSMLPIPFGGPRRP-UHFFFAOYSA-N/CHMO0000470
Version
Author	Steffen Otterbach
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T01:57:18.215745
MetadataModified	2024-09-08T01:57:18.215753
MetadataPublished	2023-11-13

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
169408876	PubChem
The data in this table is sourced from UniChem at EBI.