Dataset

MCLF

This MassBank record with Accession MSBNK-Eawag-EQ324756 contains the MS2 mass spectrum of MCLF with the InChIkey FEVBMCJUKWWWBT-BNIOFCGNSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+
SMILES COC(Cc1ccccc1)C(C)/C=C(C)/C=C/C2NC(=O)C(Cc3ccccc3)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C2C)C(O)=O)C(O)=O
InChI Key FEVBMCJUKWWWBT-BNIOFCGNSA-N
Molecular Formula C52H71N7O12
Exact Mass 985.516 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-EQ324756
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T13:33:15.367121
MetadataModified 2025-02-09T09:55:23.660609
MetadataPublished 2020-02-03
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
6442256 PubChem
154037-70-4 ACToR
The data in this table is sourced from UniChem at EBI.