Spectrum VF-NPL-LTQ007124 for Cortisone

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/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
C21H28O5
360.193673996
O=C1C=C2CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1
MFYSYFVPBJMHGN-ZPOLXVRWSA-N

Mass Spectral Metadata

NameValue
35
NP_C3_51_p1_E09_iTree_NEG_25.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.9505955964336108
0.6884746609448792
359.0964104546441
M-H
250.59437726469125 ppm
-0.0899875413558675 Da