Dataset

MCLA

This MassBank record with Accession MSBNK-Eawag-EQ324605 contains the MS2 mass spectrum of MCLA with the InChIkey DIAQQISRBBDJIM-DRSCAGMXSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35-,36-,38+/m0/s1
SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(C)\C=C\[C@@H]2NC(=O)[C@H](C)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 DIAQQISRBBDJIM-DRSCAGMXSA-N
Molecular Formula C46H67N7O12
Exact Mass 909.485 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-EQ324605
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T13:28:23.901397
MetadataModified 2025-02-09T10:11:15.493018
MetadataPublished 2020-02-03
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
HY-P0219 MedChemExpress
CB4503842 ChemicalBook
3E7C54U3SY FDA SRS
50135699 BindingDB
J455.686K Nikkaji
CHEMBL421377 ChEMBL
6437382 PubChem
191135 ChEBI
16213251 PubChem: Thomson Pharma
PD019132 ProbesDrugs
70077095 NMRShiftDB
ZINC000169365917 ZINC
The data in this table is sourced from UniChem at EBI.