Spectrum CCMSLIB00000077030 for 76-25-5

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
C24H31FO6
434.210466932
O=C1C=CC2(C(=C1)CCC3C4CC5OC(OC5(C(=O)CO)C4(C)CC(O)C32F)(C)C)C
InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1
YNDXUCZADRHECN-JNQJZLCISA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
434.21
1
NCP003017_A2_B11_BA6_01_15701.mzXML
MS2
GNPS-NIH-CLINICALCOLLECTION2
negarg, Garg_Neha, Dorrestein
positive
5.262260625193213
0.8715424186744744
435.219
[M+H]+
1.293757855285464 ppm
5.630680000194843E-4 Da