Dataset

MCLR; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EQ299251 contains the MS2 mass spectrum of MCLR with the InChIkey ZYZCGGRZINLQBL-GWRQVWKTSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@@H]2NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(O)=O)C(O)=O
InChI Key ZYZCGGRZINLQBL-GWRQVWKTSA-N
Molecular Formula C49H74N10O12
Exact Mass 994.549 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ299251
Version
Author
Maintainer
Language
MetadataPublished 2020-02-03
Related Molecule
  • (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB9463679 ChemicalBook
    4735 Guide to Pharmacology
    50061067 BindingDB
    J356.013I Nikkaji
    C05371 KEGG Ligand
    6925 ChEBI
    CHEMBL444092 ChEMBL
    MTBLC6925 Metabolights
    ZINC000169715525 ZINC
    5678 Brenda
    EQ8332842Y FDA SRS
    445434 PubChem
    PD020595 ProbesDrugs
    70003758 NMRShiftDB
    46387103 PubChem: Thomson Pharma
    26754757 eMolecules
    The data in this table is sourced from UniChem at EBI.