Spectrum VF-NPL-QEHF003103 for Astaxanthin

Rating: (*)★(*)★(*)★(*)★(*)☆
  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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
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+
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
MQZIGYBFDRPAKN-QISQUURKSA-N

Mass Spectral Metadata

NameValue
35HCD
NP_C1_279_p6_B04_POS_QEHF_99.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.454175521718644
0.7388801805972603
597.393798828125
[M+H]+
1.2241772117843062 ppm
-7.313158749866489E-4 Da