Spectrum VF-NPL-LTQ006009 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
35
NP_C1_102_p2_E11_POS_iTree_14.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.05731450257714121
0.08268734863905934
371.07144556290064
M+K
608.0063982209963 ppm
-0.22561381309935769 Da