Spectrum VF-NPL-LTQ007477 for Cholestan-3-One

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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
386.35486609199995
O=C1CCC2(C)C(C1)CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC32
PESKGJQREUXSRR-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
NP_UC_2180_p03_D04_POS_iTree_04.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.9332324186964902
0.9296882744464009
387.3419818878174
M+H
53.839256155324975 ppm
-0.020854204182569447 Da