Spectrum VF-NPL-QEHF013447 for 3Beta-Acetoxydeoxodihydrogedunin

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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/C30H40O8/c1-16(31)35-21-9-11-27(5)19-8-12-28(6)23(18-10-13-34-15-18)37-25(33)24-30(28,38-24)29(19,7)22(36-17(2)32)14-20(27)26(21,3)4/h10,13,15,19-24H,8-9,11-12,14H2,1-7H3/t19?,20?,21-,22+,23-,24+,27+,28-,29-,30+/m0/s1
C30H40O8
528.27231824
O=C(OC1CCC2(C)C3CCC4(C)C(OC(=O)C5OC54C3(C)C(OC(=O)C)CC2C1(C)C)C6=COC=C6)C
LCTHKUJMKQOYDY-ZYIGBFDLSA-N

Mass Spectral Metadata

NameValue
35HCD
NP_C3_112_p2_C10_NEG_QEHF_11.raw
10
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.069795457774944
0.6778600950161286
527.2650146484375
[M-H]-
0.05232959079489847 ppm
-2.759156245701888E-5 Da