Spectrum VF-NPL-LTQ007489 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
35
NP_UC_2198_p03_F06_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.24186026351821394
0.22015069921658212
473.28861177884613
M-H
72.12136949134633 ppm
0.03413422284614853 Da