Dataset

MCLY

This MassBank record with Accession MSBNK-Eawag-EQ324809 contains the MS2 mass spectrum of MCLY with the InChIkey SIGQAYSWORHPPH-GFXLLRAPSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16-,29-25+
SMILES COC(Cc1ccccc1)C(C)\C=C(C)\C=C/C2NC(=O)C(Cc3ccc(O)cc3)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 SIGQAYSWORHPPH-GFXLLRAPSA-N
Molecular Formula C52H71N7O13
Exact Mass 1001.511 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-EQ324809
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T14:30:05.106286
MetadataModified 2025-02-09T10:32:12.647868
MetadataPublished 2020-02-03
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
6440826 PubChem
123304-10-9 ACToR
The data in this table is sourced from UniChem at EBI.