Spectrum VF-NPL-QEHF014040 for CRUSTECDYSONE

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/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
C27H44O7
480.30870374799997
O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CCC(O)(C)C)C4(C)CC(O)C(O)CC14
NKDFYOWSKOHCCO-YPVLXUMRSA-N

Mass Spectral Metadata

NameValue
3.757292512400198
0.6410901829786014
479.3014221191406
[M-H]-
0.01174388202443465 ppm
-5.62885935551094E-6 Da
65HCD
NP_C3_97_p9_D02_NEG_QEHF_176.raw
11
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection