Spectrum VF-NPL-LTQ001468 for (E)-5-(3-hydroxy-2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylpent-2-enoic 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/C15H24O3/c1-10(13(16)17)5-4-8-14(2)11-6-7-12(9-11)15(14,3)18/h5,11-12,18H,4,6-9H2,1-3H3,(H,16,17)/b10-5+
C15H24O3
252.17254462799997
O=C(O)C(=CCCC1(C)C2CCC(C2)C1(O)C)C
QPVGQZZKAUMQSM-BJMVGYQFSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_603_p18_A08_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
290.9111673990885
M+K
1236.3816491720004 ppm
-0.35967722891143694 Da