Spectrum VF-NPL-QEHF025966 for Gitoxigenin Diacetate

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/C27H38O7/c1-15(28)33-22-13-27(34-16(2)29)21-6-5-18-12-19(30)7-9-25(18,3)20(21)8-10-26(27,4)24(22)17-11-23(31)32-14-17/h11,18-22,24,30H,5-10,12-14H2,1-4H3/t18-,19+,20+,21-,22+,24+,25+,26-,27+/m1/s1
C27H38O7
474.261753556
O=C1OCC(=C1)C2C(OC(=O)C)CC3(OC(=O)C)C4CCC5CC(O)CCC5(C)C4CCC23C
FYZCUGVROGLOCP-ICIBFRGGSA-N

Mass Spectral Metadata

NameValue
35HCD
NP_UC_2198_p3_F06_6.raw
19
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.087961664996998
0.6869781925011251
513.2249145507812
[M+K]+
263.31341559491636 ppm
-0.1351390052187753 Da