Dataset

Bassanolide; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+Na]+

This MassBank record with Accession MSBNK-AAFC-AC000423 contains the MS2 mass spectrum of Bassanolide with the InChIkey QVZZPLDJERFENQ-NKTUOASPSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C48H84N4O12/c1-25(2)21-33-45(57)61-38(30(11)12)42(54)50(18)35(23-27(5)6)47(59)63-40(32(15)16)44(56)52(20)36(24-28(7)8)48(60)64-39(31(13)14)43(55)51(19)34(22-26(3)4)46(58)62-37(29(9)10)41(53)49(33)17/h25-40H,21-24H2,1-20H3/t33-,34-,35-,36-,37+,38+,39+,40+/m0/s1
SMILES CC(C)C[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C
InChI Key QVZZPLDJERFENQ-NKTUOASPSA-N
Molecular Formula C48H84N4O12
Exact Mass 908.609 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-AAFC-AC000423
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (3S,6R,9S,12R,15S,18R,21S,24R)-4,10,16,22-tetramethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,12,18,24-tetra(propan-2-yl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:145108 chebi
    14134043 surechembl
    89254632 pubchem
    806ADE0Q38 fdasrs
    The data in this table is sourced from UniChem at EBI.