Spectrum CO000101 for Cholesterol

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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/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3
HVYWMOMLDIMFJA-UHFFFAOYSA-N
C27H46O
386.35486609199995
OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1

Mass Spectral Metadata

NameValue
CO000101
2016.01.19 (Created 2008.07.15, modified 2012.11.20)
Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
CC BY-SA
Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g
386.35487
Micromass Q-TOF II
LC-ESI-QTOF
MS2
10 eV
ESI
positive
1.0075793540834028
0.562340744607589
387.36281
[M+H]+
0.06735804071577643 ppm
-2.609199992775757E-5 Da