Spectrum VF-NPL-QTOF007070 for Cholestan-3-One

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
PESKGJQREUXSRR-UHFFFAOYSA-N
C27H46O
386.35486609199995
O=C1CCC2(C)C(C1)CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC32
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
40 V
NP_UC_2180
6.7455 minutes
3.5067009598595837
0.9266715728061024
387.3601
[M+H]+
7.063432707611649 ppm
-0.002736091999963719 Da