Spectrum VF-NPL-LTQ007075 for 7-Oxocholesterol

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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/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1
C27H44O2
400.334130648
O=C1C=C2CC(O)CCC2(C)C3CCC4(C)C(CCC4C13)C(C)CCCC(C)C
YIKKMWSQVKJCOP-ABXCMAEBSA-N

Mass Spectral Metadata

NameValue
35
NP_C3_25_p5_G04_iTree_NEG_44.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.7935825330361032
0.7223499511353492
399.3093287664869
M-H
43.89048852739864 ppm
-0.017525881513108743 Da