Dataset

Spirostane -2H, + 1O, O-Pen-dHex

This MassBank record with Accession MSBNK-RIKEN-PR308969 contains the MS2 mass spectrum of Spirostane -2H, + 1O, O-Pen-dHex with the InChIkey SKHJNNFXCKTDBG-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,17-19,21-35,39-44H,7-16H2,1-5H3
SMILES OC8CC5=CCC4C(CCC3(C)(C4(CC2OC1(OCC(C)CC1)C(C)C23)))C5(C)C(OC7OCC(O)C(O)C7(OC6OC(C)C(O)C(O)C6(O)))C8
InChI Key SKHJNNFXCKTDBG-UHFFFAOYSA-N
Molecular Formula C38H60O12
Exact Mass 708.886 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-PR308969
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:43:57.782366
MetadataModified 2024-01-11T20:43:57.946722
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
3509806 PubChem
70127129 NMRShiftDB
HMDB0303122 Human Metabolome Database
The data in this table is sourced from UniChem at EBI.