Spectrum VF-NPL-QEHF002623 for Celastrol

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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/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
C29H38O4
450.277009696
O=C1C=C2C(=CC=C3C2(C)CCC4(C)C5CC(C(=O)O)(C)CCC5(C)CCC34C)C(=C1O)C
KQJSQWZMSAGSHN-JJWQIEBTSA-N

Mass Spectral Metadata

NameValue
35HCD
NP_C1_123_p1_B03_NEG_QEHF_40.raw
17
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.9469452310827835
0.5360842365208138
449.26971435546886
[M-H]-
0.04304882016590932 ppm
-1.9340531139278028E-5 Da