Dataset

Pregnanetriol

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N108627_9CB7 contains the MS2 mass spectrum of Pregnanetriol with the InChIkey SCPADBBISMMJAW-UHHUKTEYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1
SMILES C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O)O
InChI Key SCPADBBISMMJAW-UHHUKTEYSA-N
Molecular Formula C21H36O3
Exact Mass 336.266 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N108627_9CB7
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:29:19.547418
MetadataModified 2024-01-11T09:29:19.728857
MetadataPublished 2022-04-09
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
101967 PubChem
1098-45-9 ACToR
PD151308 ProbesDrugs
J217.212G Nikkaji
43822S61TB FDA SRS
SCHEMBL607860 SureChEMBL
ZINC000004721995 ZINC
34464 ChEBI
C14680 KEGG Ligand
CHEMBL1878246 ChEMBL
30512460 eMolecules
531095 eMolecules
The data in this table is sourced from UniChem at EBI.