Dataset

Cholecalciferol

This MassBank record with Accession MSBNK-Washington_State_Univ-BML80927 contains the MS mass spectrum of Cholecalciferol with the InChIkey QYSXJUFSXHHAJI-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3
SMILES CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
InChI Key QYSXJUFSXHHAJI-UHFFFAOYSA-N
Molecular Formula C27H44O
Exact Mass 384.339 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-Washington_State_Univ-BML80927
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:23:45.791756
MetadataModified 2024-01-11T22:23:45.941040
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
3965-99-9 ACToR
2735 PubChem
PD065379 ProbesDrugs
SCHEMBL23878716 SureChEMBL
HMDB0242506 Human Metabolome Database
MCULE-2976841469 Mcule
The data in this table is sourced from UniChem at EBI.