Spectrum VF-NPL-QEHF002627 for Celastrol

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/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
45HCD
NP_C1_123_p1_B03_POS_QEHF_34.raw
12
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.0724833960699227
0.5623312550074958
473.2662048339844
[M+Na]+
1.2146694815051586 ppm
-5.7486201563961E-4 Da