Spectrum VF-NPL-QEHF013756 for URSODIOL

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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/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
C24H40O4
392.29265976
O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
RUDATBOHQWOJDD-UZVSRGJWSA-N

Mass Spectral Metadata

NameValue
35HCD
NP_C3_18_p10_A05_NEG_QEHF_186.raw
15
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
0.9074485895869656
0.16810323062915952
391.2853698730469
[M-H]-
0.035490601479657616 ppm
-1.3886953126984736E-5 Da