Dataset

atmospheric pressure chemical ionisation mass spectrometry (APCI MS)

Chemical Info

InChI	InChI=1S/C27H23N3O4/c1-15-24(29-25(31)17-10-8-16(14-28)9-11-17)23-21(12-18(33-2)13-22(23)34-3)27(15)20-7-5-4-6-19(20)26(32)30-27/h4-13,15,24H,1-3H3,(H,29,31)(H,30,32)/t15-,24-,27+/m1/s1
SMILES	COc1cc(OC)c2c(c1)[C@]1(NC(=O)c3c1cccc3)[C@@H]([C@H]2NC(=O)c1ccc(cc1)C#N)C
InChI Key	AFFMHBKGIIMTPE-SOTSVMSQSA-N
Molecular Formula	C27H23N3O4
Exact Mass	453.489 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/AFFMHBKGIIMTPE-SOTSVMSQSA-N/CHMO0000473
License URL
Source	https://www.chemotion-repository.net/inchikey/AFFMHBKGIIMTPE-SOTSVMSQSA-N/CHMO0000473
Version
Author	Georg Manolikakes
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:10:27.561367
MetadataModified	2024-09-08T02:10:27.561372
MetadataPublished	2023-12-15

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

Data-Source Molecule ID	Data-Source
169452729	PubChem
The data in this table is sourced from UniChem at EBI.