Dataset

Stachybocin B

This MassBank record with Accession MSBNK-AAFC-AC000616 contains the MS2 mass spectrum of Stachybocin B with the InChIkey ZRTGPZGAMCJZNA-CRDDFVEESA-N.

Chemical Info

molecular Image
InChI InChI=1S/C52H70N2O11/c1-26-12-14-38-47(3,4)40(58)16-17-49(38,7)51(26)21-30-35(55)19-28-32(41(30)64-51)24-53(44(28)60)18-10-9-11-34(46(62)63)54-25-33-29(45(54)61)20-36(56)31-22-52(65-42(31)33)27(2)13-15-39-48(5,6)43(59)37(57)23-50(39,52)8/h19-20,26-27,34,37-40,43,55-59H,9-18,21-25H2,1-8H3,(H,62,63)/t26-,27-,34+,37-,38?,39?,40-,43-,49+,50+,51-,52-/m1/s1
SMILES C[C@@H]1CCC2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCC[C@@H](C(=O)O)N6CC7=C8C(=C(C=C7C6=O)O)C[C@@]9(O8)[C@@H](CCC1[C@@]9(C[C@H]([C@H](C1(C)C)O)O)C)C)O)(CC[C@H](C2(C)C)O)C
InChI Key ZRTGPZGAMCJZNA-CRDDFVEESA-N
Molecular Formula C52H70N2O11
Exact Mass 898.498 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-AC000616
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:21:55.332465
MetadataModified 2024-01-11T09:21:55.471057
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
15534860 PubChem: Thomson Pharma
10509958 PubChem
J707.896J Nikkaji
The data in this table is sourced from UniChem at EBI.