Dataset

Solasodine base + 2H, 2O, 1Acetyl, O-Hex-Hex-Hex-Pen

This MassBank record with Accession MSBNK-RIKEN-PR310728 contains the MS2 mass spectrum of Solasodine base + 2H, 2O, 1Acetyl, O-Hex-Hex-Hex-Pen with the InChIkey PLWATUDVSHFEQM-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C52H85NO24/c1-19-14-53-44-20(2)32-28(77-52(44,67)45(19)69-21(3)57)13-26-24-7-6-22-12-23(8-10-50(22,4)25(24)9-11-51(26,32)5)70-47-40(66)37(63)41(31(17-56)73-47)74-49-43(76-48-39(65)36(62)34(60)29(15-54)71-48)42(35(61)30(16-55)72-49)75-46-38(64)33(59)27(58)18-68-46/h19-20,22-49,53-56,58-67H,6-18H2,1-5H3
SMILES O=C(OC1C(C)CNC2C(C)C9C(OC12(O))CC8C%10CCC7CC(OC6OC(CO)C(OC5OC(CO)C(O)C(OC3OCC(O)C(O)C3(O))C5(OC4OC(CO)C(O)C(O)C4(O)))C(O)C6(O))CCC7(C)C%10(CCC89(C)))C
InChI Key PLWATUDVSHFEQM-UHFFFAOYSA-N
Molecular Formula C52H85NO24
Exact Mass 1108.235 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-PR310728
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:38:55.866948
MetadataModified 2025-02-09T17:49:52.994193
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
76187016 PubChem
The data in this table is sourced from UniChem at EBI.