Spectrum CCMSLIB00000854678 for NCGC00384505-01_C25H36O5_2-Butenoic acid, 2-methyl-, (4R,6R)-3,3,7,9-tetramethyl-6-(3-methyl-1-oxobutoxy)-11-oxotricyclo[5.4.0.0~2,8~]undec-9-en-4-yl ester, (2Z)-

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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/C25H36O5/c1-9-14(4)23(28)30-17-12-18(29-19(27)10-13(2)3)25(8)20-15(5)11-16(26)21(25)22(20)24(17,6)7/h9,11,13,17-18,20-22H,10,12H2,1-8H3/b14-9-/t17-,18-,20?,21?,22?,25?/m1/s1
C25H36O5
416.25627425199997
O=C(OC1CC(OC(=O)CC(C)C)C2(C)C3C(=O)C=C(C)C2C3C1(C)C)C(=CC)C
SCDIIKOGQOUENK-FGRHQERASA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
416.256
1
positive
E7_RE7_01_8032.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.905192205417424
0.5813625770251918
439.245
[M+Na]+
2.3773793668353433 ppm
-0.0010442519999855904 Da