Spectrum PM015419 for Neoxanthin

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
600.42
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1
PGYAYSRVSAJXTE-FTLOKQSXSA-N
C40H56O4
600.417860272
OC1CC(O)(C(=C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC23OC3(C)CC(O)CC2(C)C)C)C)C)C)C(C)(C)C1)C

Mass Spectral Metadata

NameValue
PM015419
Frassanito R, Cantonati M, Flaim G, Mancini I, & Guella G
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3OH/CH3COONH4
QIT
Esquire
43.2->8V
ESI
negative
Haematococcus pluvialis
[M-H]-
MS2
0.6931471805599453
1.0
599
[M-H]-
685.4495358930507 ppm
-0.4105842719999373 Da