Dataset

Stachybocin C

This MassBank record with Accession MSBNK-AAFC-AC000626 contains the MS2 mass spectrum of Stachybocin C with the InChIkey GBUQOBUNFQDAQG-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)21-30-36(56)20-29-33(42(30)64-51)25-54(45(29)61)34(46(62)63)11-9-10-18-53-24-32-28(44(53)60)19-35(55)31-22-52(65-41(31)32)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)[C@@H](CCCCN6CC7=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)C(=O)O)O)(CC[C@H](C2(C)C)O)C
InChI Key GBUQOBUNFQDAQG-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-AC000626
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:22:36.027433
MetadataModified 2024-01-11T09:22:36.191665
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
15709919 PubChem: Thomson Pharma
J707.897H Nikkaji
10677176 PubChem
184107 ChEBI
The data in this table is sourced from UniChem at EBI.