Spectrum VF-NPL-QEHF003588 for karakin

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  • 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/C15H21N3O15/c19-9(1-4-16(24)25)30-7-8-12(22)13(23)14(32-10(20)2-5-17(26)27)15(31-8)33-11(21)3-6-18(28)29/h8,12-15,22-23H,1-7H2/t8-,12-,13+,14-,15+/m1/s1
C15H21N3O15
483.097266972
O=C(OCC1OC(OC(=O)CCN(=O)=O)C(OC(=O)CCN(=O)=O)C(O)C1O)CCN(=O)=O
CNURKUNYCXCBEK-WMNSZERYSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C2_121_p17_C10_POS_QEHF_332.raw
15
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.7136075208855406
0.5035389501074501
506.08648681640614
[M+Na]+
1.0870782133420582 ppm
-5.501555938849378E-4 Da