Spectrum CB000391 for Ergosta-4,22-dien-3-one

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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
Steroids
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,17-20,23-26H,9-16H2,1-6H3/b8-7+/t19?,20?,23?,24?,25?,26?,27-,28+/m0/s1
OWYXOXZSAKVGHJ-LLOVBHQPSA-N
C28H44O
396.339216028
O=C1C=C2CCC3C(CCC4(C)C(CCC34)C(C=CC(C)C(C)C)C)C2(C)CC1

Mass Spectral Metadata

NameValue
CB000391
2018.04.04
Nogawa T, Okano A, CSRS, RIKEN
BY-CC
396.6623
ABSciex API3200 LC/MS system
LC-ESI-QQQ
MS1
positive
3.620332901955149
0.8309788526092593
[M+H]+
397.347186028
0.0 ppm
0.0 Da