Microcystin-HiLR

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Systematic / IUPAC Name:

ID: Reference8284

Other Names:

Formula: C50H76N10O12

Class: Natural Toxins

Spectral Data

Microcystin-HiLR mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Orbitrap Fusion with FAIMS
No. of Spectral Trees 1
No. of Spectra 127
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 10/30/2018 8:01:50 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C50H76N10O12/c1-11-27(2)25-38-47(67)59-41(49(70)71)31(6)43(63)56-36(18-15-23-53-50(51)52)46(66)55-35(20-19-28(3)24-29(4)39(72-10)26-34-16-13-12-14-17-34)30(5)42(62)57-37(48(68)69)21-22-40(61)60(9)33(8)45(65)54-32(7)44(64)58-38/h12-14,16-17,19-20,24,27,29-32,35-39,41H,8,11,15,18,21-23,25-26H2,1-7,9-10H3,(H,54,65)(H,55,66)(H,56,63)(H,57,62)(H,58,64)(H,59,67)(H,68,69)(H,70,71)(H4,51,52,53)/b20-19+,28-24+/t27-,29?,30-,31-,32+,35-,36-,37+,38-,39-,41+/m0/s1
InChI Key PJPFCNPJHGMQBK-XDDXYZLXSA-N
Canonical SMILES O=C1CC[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N1C)C)C[C@@H](C)CC)C(=O)O)C)CCCNC(=N)N)/C=C/C(=C/C(C)[C@H](Cc1ccccc1)OC)/C)C)C(=O)O
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Other Names

In Other Databases

Wikipedia Microcystin