Spectrum VF-NPL-QEHF011590 for 3Beta-Hydroxy-23,24-Bisnorchol-5-Enic Acid

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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/C22H34O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h4,13,15-19,23H,5-12H2,1-3H3,(H,24,25)/t13?,15-,16?,17+,18?,19?,21-,22+/m0/s1
C22H34O3
346.250794948
O=C(O)C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
NPBNRBWMDNZEBN-YTEKVJICSA-N

Mass Spectral Metadata

NameValue
35HCD
NP_C2_416_p1_B10_POS_QEHF_2412.raw
9
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.363502631755647
0.749350547819046
369.239990234375
[M+Na]+
1.5564771970588105 ppm
-5.747136250420226E-4 Da