Spectrum VF-NPL-QEHF025879 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
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
C27H46O
386.354866092
O=C1CCC2(C)C(C1)CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC32
PESKGJQREUXSRR-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
NP_UC_2180_p3_D04_8.raw
15
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.486150357105409
0.7042731698968363
404.388671875
[M+NH4]+
11.806010731945237 ppm
-0.004774217000033332 Da