Dataset

Bassanolide

This MassBank record with Accession MSBNK-AAFC-AC000419 contains the MS2 mass spectrum of Bassanolide with the InChIkey QVZZPLDJERFENQ-NKTUOASPSA-N.

Chemical Info

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-AC000419
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:21:37.755523
MetadataModified 2024-01-11T09:21:37.910292
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
89254632 PubChem
806ADE0Q38 FDA SRS
DTXSID40891833 EPA CompTox Dashboard
145108 Rhea
SCHEMBL14134043 SureChEMBL
J91.862H Nikkaji
70088064 NMRShiftDB
145108 ChEBI
MTBLC145108 Metabolights
The data in this table is sourced from UniChem at EBI.