Spectrum VF-NPL-QEHF027375 for CHOLESTANE

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/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21?,22+,23-,24+,25+,26+,27-/m1/s1
C27H48
372.375601536
CC(C)CCCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C
XIIAYQZJNBULGD-LDHZKLTISA-N

Mass Spectral Metadata

NameValue
65HCD
NP_UC_2567_p8_G02_6.raw
18
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.6234805931535528
0.5991826674251438
411.3387451171875
[M+K]+
328.57692210337757 ppm
-0.1351564188124712 Da