Spectrum CCMSLIB00000846939 for NCGC00347666-02!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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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
n/a
n/a
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
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
370.214
1
positive
E10_RE10_01_2766.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.1048709362640416
0.5313306068568263
393.203
[M+Na]+
2.9995701966770256 ppm
-0.0011794400000439964 Da