Spectrum VF-NPL-QEHF002579 for Carnosic 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/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1
C20H28O4
332.198759376
O=C(O)C12C=3C(O)=C(O)C(=CC3CCC1C(C)(C)CCC2)C(C)C
QRYRORQUOLYVBU-VBKZILBWSA-N

Mass Spectral Metadata

NameValue
45HCD
NP_C1_102_p2_E11_POS_QEHF_06.raw
7
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.102256936219489
0.7187975605724515
371.1618957519531
[M+K]+
364.16352431068924 ppm
-0.13516362404686788 Da