Dataset

Solasodine base + O-Hex-Hex-Hex-Pen

This MassBank record with Accession MSBNK-RIKEN-PR308989 contains the MS2 mass spectrum of Solasodine base + O-Hex-Hex-Hex-Pen with the InChIkey BYMOGFTUZUEFHY-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C50H81NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h5,20-21,23-47,51-63H,6-19H2,1-4H3
SMILES OCC%10OC(OC2C(OC(CO)C(O)C2(OC1OCC(O)C(O)C1(O)))OC9C(O)C(O)C(OC8CC7=CCC6C(CCC5(C)(C6(CC4OC3(NCC(C)CC3)C(C)C45)))C7(C)CC8)OC9(CO))C(O)C(O)C%10(O)
InChI Key BYMOGFTUZUEFHY-UHFFFAOYSA-N
Molecular Formula C50H81NO21
Exact Mass 1032.184 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR308989
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:12:10.107146
MetadataModified 2025-02-09T18:26:40.785334
MetadataPublished 2019-03-28
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
60028289 NMRShiftDB
143063 ChEBI
HMDB0032002 Human Metabolome Database
131751243 PubChem
The data in this table is sourced from UniChem at EBI.