Spectrum VF-NPL-QEHF014988 for DIGOXIN

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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/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30-,31-,33+,34?,35?,36-,37-,38-,39+,40+,41+/m1/s1
C41H64O14
780.429606728
O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CC(O)C23C
LTMHDMANZUZIPE-QRZBQPCOSA-N

Mass Spectral Metadata

NameValue
45HCD
NP_C5_17_p9_A09_POS_QEHF_595.raw
14
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.865160197975031
0.4802362937516126
781.4368896484375
[M+H]+
0.8792515064943126 ppm
-6.870795624536186E-4 Da