Dataset

electron ionisation mass spectrometry (EI-MS)

Chemical Info

InChI	InChI=1S/C36H42O12/c1-7-43-31(37)25-13-19-20(14-26(25)32(38)44-8-2)22-16-28(34(40)46-10-4)30(36(42)48-12-6)18-24(22)23-17-29(35(41)47-11-5)27(15-21(19)23)33(39)45-9-3/h7-18H2,1-6H3
SMILES	CCOC(=O)C1=C(Cc2c(C1)c1CC(=C(Cc1c1c2CC(=C(C1)C(=O)OCC)C(=O)OCC)C(=O)OCC)C(=O)OCC)C(=O)OCC
InChI Key	AUFFAUKDAGFVAA-UHFFFAOYSA-N
Molecular Formula	C36H42O12
Exact Mass	666.711 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/AUFFAUKDAGFVAA-UHFFFAOYSA-N/Mass/EI
License URL
Source	https://www.chemotion-repository.net/inchikey/AUFFAUKDAGFVAA-UHFFFAOYSA-N/Mass/EI
Version
Author	Isabelle Wessely
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-06T23:57:39.115714
MetadataModified	2024-09-07T13:22:35.155624
MetadataPublished	2014-05-27

Field	Value
Measurement Technique	electron ionisation mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
73427487	PubChem
The data in this table is sourced from UniChem at EBI.