Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C112H92N12O8.Co/c125-101(121-93-37-17-9-29-73(93)49-50-74-30-10-18-38-94(74)121)45-5-1-25-65-129-81-57-61-85-89(69-81)109-113-105(85)118-110-91-71-83(131-67-27-3-7-47-103(127)123-97-41-21-13-33-77(97)53-54-78-34-14-22-42-98(78)123)59-63-87(91)107(115-110)120-112-92-72-84(132-68-28-4-8-48-104(128)124-99-43-23-15-35-79(99)55-56-80-36-16-24-44-100(80)124)60-64-88(92)108(116-112)119-111-90-70-82(58-62-86(90)106(114-111)117-109)130-66-26-2-6-46-102(126)122-95-39-19-11-31-75(95)51-52-76-32-12-20-40-96(76)122;/h9-24,29-44,49-64,69-72H,1-8,25-28,45-48,65-68H2;/q-2;+2
SMILES O=C(N1c2ccccc2C=Cc2c1cccc2)CCCCCOc1ccc2c(c1)C1=Nc3c4ccc(cc4c4n3[Co@@]35N1=C2N=c1n5c(=NC2=N3C(=N4)c3c2cc(cc3)OCCCCCC(=O)N2c3ccccc3C=Cc3c2cccc3)c2c1cc(OCCCCCC(=O)N1c3ccccc3C=Cc3c1cccc3)cc2)OCCCCCC(=O)N1c2ccccc2C=Cc2c1cccc2
InChI Key XNXKZUVQMLLODJ-UHFFFAOYSA-N
Exact Mass 1794.954 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XNXKZUVQMLLODJ-UHFFFAOYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/XNXKZUVQMLLODJ-UHFFFAOYSA-N/CHMO0000470
Version
Author Erem Ahmetali
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-01-16
Related Molecule
  • nfdi4chem-mol9650 (Unknown Molecule)
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.