Spectrum PM015420 for Astaxanthin

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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
596.39
InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1
MQZIGYBFDRPAKN-UWFIBFSHSA-N
C40H52O4
596.386560144
O=C1C(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C(=O)C(O)CC2(C)C)C)C)C)C)C)C(C)(C)CC1O)C

Mass Spectral Metadata

NameValue
PM015420
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
0.0
NaN
595
[M-H]-
637.4523428570408 ppm
-0.37928414399993926 Da