Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C35H31N2O4.ClH/c1-20-15-24(34(38)40-5)16-21(2)30(20)36-19-37(31-22(3)17-25(18-23(31)4)35(39)41-6)33-29-14-10-8-12-27(29)26-11-7-9-13-28(26)32(33)36;/h7-19H,1-6H3;1H/q+1;/p-1
SMILES	COC(=O)c1cc(C)c(c(c1)C)n1c[n+](c2c1c1ccccc1c1c2cccc1)c1c(C)cc(cc1C)C(=O)OC.[Cl-]
InChI Key	VFAKAUXMZMPQDS-UHFFFAOYSA-M
Molecular Formula	C35H31ClN2O4
Exact Mass	579.085 g/mol

Data and Resources

• mass spectrometry (MS)HTML
  Explore

  • More information
  • Go to resource

• mass-spectrometry

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/VFAKAUXMZMPQDS-UHFFFAOYSA-M/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/VFAKAUXMZMPQDS-UHFFFAOYSA-M/CHMO0000470
Version
Author	Simon Oßwald
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T06:17:28.583171
MetadataModified	2024-09-07T21:56:53.167200
MetadataPublished	2022-03-03

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
162640618	PubChem
The data in this table is sourced from UniChem at EBI.