Spectrum VF-NPL-QEHF001345 for obscurolide A1

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/C15H17NO5/c1-9(17)2-7-13-12(8-14(18)21-13)16-11-5-3-10(4-6-11)15(19)20/h2-7,9,12-13,16-17H,8H2,1H3,(H,19,20)/b7-2+
C15H17NO5
291.11067264400003
O=C(O)C1=CC=C(C=C1)NC2CC(=O)OC2C=CC(O)C
IZSWILLJDXDGDJ-FARCUNLSSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C1_320_p1_E06_POS_QEHF_98.raw
13
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.507399800466572
0.7396977421386257
292.1179504394531
[M+H]+
2.3696063383536825 ppm
-6.92204546908215E-4 Da