Dataset

MCYR

This MassBank record with Accession MSBNK-Eawag-EQ325155 contains the MS2 mass spectrum of MCYR with the InChIkey OWHASZQTEFAUJC-GJRPNUFSSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+/t29-,30-,31-,32+,37-,38-,39+,40-,41-,43+/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](Cc3ccc(O)cc3)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 OWHASZQTEFAUJC-GJRPNUFSSA-N
Molecular Formula C52H72N10O13
Exact Mass 1044.528 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-EQ325155
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T13:30:28.017433
MetadataModified 2025-02-09T10:34:32.757526
MetadataPublished 2020-02-03
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
6437088 PubChem
26751881 eMolecules
DTXSID00880086 EPA CompTox Dashboard
4G08121T5U FDA SRS
50542676 BindingDB
J455.682H Nikkaji
101064-48-6 ACToR
CHEMBL4633668 ChEMBL
70003744 NMRShiftDB
The data in this table is sourced from UniChem at EBI.