Spectrum VF-NPL-QEHF013783 for 7-Oxocholesterol

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/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
35HCD
NP_C3_25_p5_G04_POS_QEHF_86.raw
9
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.925483202584489
0.7777144689301012
401.3414001464844
[M+H]+
1.7454005875146612 ppm
-7.005015156096306E-4 Da