Spectrum CCMSLIB00000478075 for Paxisterol_120160

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
110945-69-2
C28H42O4
442.308309824
OC1CCC2(C)C(C1)CC3OC34C2CCC56C7OC(CC5C(O7)(C)CCC(=C)C(C)C)C46
InChI=1S/C28H42O4/c1-15(2)16(3)6-10-26(5)21-14-19-23-27(21,24(30-19)32-26)11-8-20-25(4)9-7-18(29)12-17(25)13-22-28(20,23)31-22/h15,17-24,29H,3,6-14H2,1-2,4-5H3/t17-,18+,19-,20-,21?,22+,23-,24+,25+,26+,27-,28-/m1/s1
WUKYEOQJBJKFPH-VHCNFDLSSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
Isolated
qToF
442.308
1
P1_C4_conc_GA4_01_2410.mzXML
GNPS-LIBRARY
Luzzatto, Cichewicz, tal_lk
positive
4.965868429006648
0.8656508053055982
443.316
[M+H]+
0.631206633682227 ppm
-2.798240000174701E-4 Da