Dataset

atmospheric pressure chemical ionisation mass spectrometry (APCI MS)

Chemical Info

InChI	InChI=1S/C27H23F3N2O4/c1-14-23(31-24(33)15-8-10-16(11-9-15)27(28,29)30)22-20(12-17(35-2)13-21(22)36-3)26(14)19-7-5-4-6-18(19)25(34)32-26/h4-14,23H,1-3H3,(H,31,33)(H,32,34)/t14-,23-,26+/m1/s1
SMILES	COc1cc(OC)c2c(c1)[C@]1(NC(=O)c3c1cccc3)[C@@H]([C@H]2NC(=O)c1ccc(cc1)C(F)(F)F)C
InChI Key	XHJBCZZFSLTLTN-CHBPNCHNSA-N
Molecular Formula	C27H23F3N2O4
Exact Mass	496.478 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/XHJBCZZFSLTLTN-CHBPNCHNSA-N/CHMO0000473
License URL
Source	https://www.chemotion-repository.net/inchikey/XHJBCZZFSLTLTN-CHBPNCHNSA-N/CHMO0000473
Version
Author	Georg Manolikakes
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:10:59.889630
MetadataModified	2024-09-08T02:10:59.889634
MetadataPublished	2023-12-15

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

Data-Source Molecule ID	Data-Source
169452731	PubChem
The data in this table is sourced from UniChem at EBI.