Spectrum VF-NPL-LTQ005958 for sorbicillin

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/C14H16O3/c1-4-5-6-7-12(15)11-8-9(2)13(16)10(3)14(11)17/h4-8,16-17H,1-3H3/b5-4+,7-6+
C14H16O3
232.10994437199997
O=C(C=CC=CC)C=1C=C(C(O)=C(C1O)C)C
RKKPUBAAIGFXOG-YTXTXJHMSA-N

Mass Spectral Metadata

NameValue
35
MX_UC_947_p12_C10_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.8337979420942736
0.7589555939749401
231.0594314947361
M-H
187.12448561044263 ppm
-0.0432368772638938 Da