Dataset

atmospheric pressure chemical ionisation mass spectrometry (APCI MS)

Chemical Info

InChI	InChI=1S/C27H26N2O5/c1-15-22(28-25(30)16-10-6-5-7-11-16)21-19(14-20(32-2)23(33-3)24(21)34-4)27(15)18-13-9-8-12-17(18)26(31)29-27/h5-15,22H,1-4H3,(H,28,30)(H,29,31)/t15-,22-,27+/m1/s1
SMILES	COc1c(OC)cc2c(c1OC)[C@H](NC(=O)c1ccccc1)[C@H]([C@]12NC(=O)c2c1cccc2)C
InChI Key	RQNJDRKDRUHXQH-GUFUJHCKSA-N
Molecular Formula	C27H26N2O5
Exact Mass	458.506 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/RQNJDRKDRUHXQH-GUFUJHCKSA-N/CHMO0000473
License URL
Source	https://www.chemotion-repository.net/inchikey/RQNJDRKDRUHXQH-GUFUJHCKSA-N/CHMO0000473
Version
Author	Georg Manolikakes
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:08:26.131669
MetadataModified	2024-09-08T02:08:26.131675
MetadataPublished	2023-12-15

Field	Value
Measurement Technique	atmospheric pressure chemical ionisation mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
169452737	PubChem
The data in this table is sourced from UniChem at EBI.