Spectrum VF-NPL-QEHF008849 for (2S,3R,4S,5R)-2-{[2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracos-4-en-9-yl]oxy}oxane-3,4,5-triol

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  • 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/C35H54O9/c1-17-14-19-26(30(4,5)40)44-35(43-19)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h9,17-20,22-28,36-40H,8,10-16H2,1-7H3/t17?,18-,19?,20?,22?,23+,24-,25?,26?,27+,28?,31?,32?,33?,34?,35?/m1/s1
C35H54O9
618.376783308
OC1COC(OC2CCC34CC54C(=CCC3C2(C)C)C6(C)C(O)C78OC(CC(C)C7C6(C)CC5)C(O8)C(O)(C)C)C(O)C1O
LTVCFOSNIVVOBK-RSGHPYSYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C2_647_p05_G10_POS_QEHF_54.raw
17
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.025399451812551
0.6464909251507224
657.3399047851562
[M+K]+
205.64478416672128 ppm
-0.13517852284371656 Da