Spectrum VF-NPL-LTQ001571 for (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic 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/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27)/t14?,15-,17+,18+,19-,20-,22-/m0/s1
C23H36O6
408.25118887199994
O=C(O)CC(O)CC(O)CCC1C(C=CC2=CCCC(OC(=O)C(C)CC)C21)C
BOZILQFLQYBIIY-PJXHJHJJSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_649_p21_D05_04_POS_iTree_05.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.2063063482470135
0.5801107288029471
447.16680908203125
M-H
89279.65000798523 ppm
39.9228962100313 Da