Dataset

[D-Asp3,E-Dhb7]-Microcystin-RR

This MassBank record with Accession MSBNK-Eawag-EQ435806 contains the MS2 mass spectrum of [D-Asp3,E-Dhb7]-Microcystin-RR with the InChIkey JIVQGWHGELHXHV-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C48H73N13O12/c1-7-31-42(66)55-29(5)41(65)59-34(16-12-22-54-48(51)52)44(68)61-36(46(71)72)25-39(63)57-33(15-11-21-53-47(49)50)43(67)58-32(28(4)40(64)60-35(45(69)70)19-20-38(62)56-31)18-17-26(2)23-27(3)37(73-6)24-30-13-9-8-10-14-30/h7-10,13-14,17-18,23,27-29,32-37H,11-12,15-16,19-22,24-25H2,1-6H3,(H,55,66)(H,56,62)(H,57,63)(H,58,67)(H,59,65)(H,60,64)(H,61,68)(H,69,70)(H,71,72)(H4,49,50,53)(H4,51,52,54)
SMILES CC=C1C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)N1)C(=O)O)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C)CCCN=C(N)N)C(=O)O)CCCN=C(N)N)C
InChI Key JIVQGWHGELHXHV-UHFFFAOYSA-N
Molecular Formula C48H73N13O12
Exact Mass 1023.550 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-EQ435806
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T13:25:08.504856
MetadataModified 2025-02-09T09:56:07.807246
MetadataPublished 2020-02-03
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
91977111 PubChem
The data in this table is sourced from UniChem at EBI.