Dataset

high-resolution mass spectrometry (HRMS)

dataset for high-resolution mass spectrometry (HRMS)

Chemical Information

molecular Image
InChI InChI=1S/C36H27N9O6/c1-49-34(46)28-31(43-19-25(37-40-43)22-13-7-4-8-14-22)29(35(47)50-2)33(45-21-27(39-42-45)24-17-11-6-12-18-24)30(36(48)51-3)32(28)44-20-26(38-41-44)23-15-9-5-10-16-23/h4-21H,1-3H3
SMILES COC(=O)c1c(n2nnc(c2)c2ccccc2)c(C(=O)OC)c(c(c1n1nnc(c1)c1ccccc1)C(=O)OC)n1nnc(c1)c1ccccc1
InChI Key SSVWEQXUTXDPTL-UHFFFAOYSA-N
Molecular Formula C36H27N9O6
Exact Mass 681.656 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/SSVWEQXUTXDPTL-UHFFFAOYSA-N/CHMO0000498
License URL
Source https://www.chemotion-repository.net/inchikey/SSVWEQXUTXDPTL-UHFFFAOYSA-N/CHMO0000498
Version
Author Lisa Schmidt
Maintainer Chemotion Repository
Language english
MetadataPublished 2022-06-23
Related Molecule
  • trimethyl 2,4,6-tris(4-phenyltriazol-1-yl)benzene-1,3,5-tricarboxylate
    • Field Value
    Measurement Technique high-resolution mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    163407577 PubChem
    The data in this table is sourced from UniChem at EBI.