Spectrum VF-NPL-LTQ000881 for 2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde

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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/C23H30O4/c1-14(10-11-23(5)16(3)7-9-20(25)17(23)4)6-8-18-21(26)12-15(2)19(13-24)22(18)27/h6,10-13,16-17,26-27H,7-9H2,1-5H3/b11-10+,14-6+/t16-,17+,23+/m1/s1
C23H30O4
370.21440944
O=CC1=C(O)C(=C(O)C=C1C)CC=C(C=CC2(C)C(C(=O)CCC2C)C)C
AQCKKGIVKOHRLM-HBFAXEOFSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_360_p25_B03_01_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.0009727121865852
0.5143982175500397
369.27017381456164
M-H
170.716128818178 ppm
0.06304037456163769 Da