Spectrum CCMSLIB00000079072 for 50-22-6

Rating: (*)★(*)★(*)★(*)★(*)☆

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
C21H30O4
346.21440944
O=C1C=C2CCC3C4CCC(C(=O)CO)C4(C)CC(O)C3C2(C)CC1
InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
OMFXVFTZEKFJBZ-HJTSIMOOSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
346.214
1
NCP003432_C2_D11_BD1_01_15723.mzXML
MS2
GNPS-NIH-CLINICALCOLLECTION1
negarg, Garg_Neha, Dorrestein
positive
4.4158689195670675
0.820108267919873
347.222
[M+H]+
1.0927878994344804 ppm
-3.7944000001743916E-4 Da