Spectrum ID CCMSLIB00005736730 Compound Name Massbank:EQ325204 Nodularin|(2Z,5R,6S,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,1 PI Massbank Data Collector Massbank CAS Number 118399-22-7 Original Submitter mwang87 Most Recent Revisor mwang87 Library Quality Bronze Spectrum Smiles NC(=N)NCCC[C@@H]2NC(=O)[C@@H](C)[C@@H](NC(=O)C(=C\C)\N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@H](/C=C/C(/C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)NC2=O)C(=O)O)C(O)=O InChI 1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1 Structure NPAtlas/MIBiG External Chemical Resources View All External Resources Metabolomics Spectrum Resolver mzspec:GNPS:MASSBANK:accession:CCMSLIB00005736730 Precursor M/Z 825.451 Exact Mass 0.0 Charge 1 Adduct M+H Ion Source ESI Instrument Hybrid FT Ion Mode Positive Spectrum Provenance Input File Download Provenance File Download Library Spectrum Peaks Download Spectrum Peaks Library Membership MASSBANK SPLASH Key null-null-null-null Update Annotation Add Spectrum Tag Add General Spectrum Tag Add Sample Type Detected Spectrum Tag
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