Spectrum CCMSLIB00000478443 for Compactin_120180

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
73573-88-3
C23H34O5
390.24062418799997
O=C1OC(CCC2C(C=CC3=CCCC(OC(=O)C(C)CC)C32)C)CC(O)C1
InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22?/m0/s1
AJLFOPYRIVGYMJ-DRHLORRRSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
qToF
390.241
1
P1_C11_conc_GA11_01_2417.mzXML
MS2
GNPS-LIBRARY
Luzzatto, Cichewicz, tal_lk
positive
3.5191976028015306
0.662965359588862
391.247
[M+H]+
4.0746331600138035 ppm
-0.0015941879999559205 Da