Spectrum VF-NPL-QEHF025419 for Punctaporonin B

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
C15H24O3
252.17254462799997
OCC1=CC=CC(O)(C)CCC2(O)C1CC2(C)C
InChI=1S/C15H24O3/c1-13(2)9-12-11(10-16)5-4-6-14(3,17)7-8-15(12,13)18/h4-6,12,16-18H,7-10H2,1-3H3/t12?,14-,15+/m1/s1
FCUGGFFHQXNXJN-UCWKZMIHSA-N

Mass Spectral Metadata

NameValue
65HCD
NP_UC_2060_p1_D09_2.raw
19
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.1458048987333418
0.20736850197721213
253.1798095703125
[M+H]+
2.7848100868137062 ppm
-7.050576874689796E-4 Da