Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C28H39N5O4/c1-4-5-10-21-25(34)31-22(15-18-16-29-20-11-7-6-9-19(18)20)26(35)32-23(14-17(2)3)28(37)33-13-8-12-24(33)27(36)30-21/h6-7,9,11,16-17,21-24,29H,4-5,8,10,12-15H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)/t21-,22-,23-,24+/m0/s1
SMILES CCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC1=O)Cc1c[nH]c2c1cccc2)CC(C)C
InChI Key SKLKKNYIHHPDRP-NEWJYFPISA-N
Molecular Formula C28H39N5O4
Exact Mass 509.640 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/SKLKKNYIHHPDRP-NEWJYFPISA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/SKLKKNYIHHPDRP-NEWJYFPISA-N/CHMO0000470
Version
Author Claudine Herlan
Maintainer Chemotion Repository
Language english
MetadataPublished 2021-09-23
Related Molecule
  • (3S,6S,9S,12R)-9-butyl-6-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    156599663 PubChem
    The data in this table is sourced from UniChem at EBI.