Spectrum VF-NPL-LTQ001154 for 5-[(1S,2R,4aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic 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/C22H36O4/c1-15(13-20(24)25)9-11-21(4)16(2)10-12-22(5)18(14-26-17(3)23)7-6-8-19(21)22/h7,15-16,19H,6,8-14H2,1-5H3,(H,24,25)/t15?,16-,19?,21+,22+/m1/s1
C22H36O4
364.261359632
O=C(OCC1=CCCC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O)C
QSEIUMVWJJWZJP-PXZOOIHESA-N

Mass Spectral Metadata

NameValue
35
MX_C1_469_p11_B11_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
363.3445467562289
M-H
248.97339188524208 ppm
0.09046312422890423 Da