Spectrum FFF00174 for Ergosterol

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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
Natural Product; Sterol
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/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19?,20?,22-,24?,25?,26?,27?,28?/m0/s1
DNVPQKQSNYMLRS-CTZLKQLBSA-N
C28H44O
396.339216028
OC1CC2=CC=C3C(CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C2(C)CC1

Mass Spectral Metadata

NameValue
FFF00174
CC BY-SA
2016.01.19 (Created 2011.04.04, modified 2011.06.20)
Atsushi Yamamoto, PFOS.jp
PFOS.jp
Disclaimer: While authors make an effort to ensure that the content of this record is accurate, the authors make no representations or warranties in relation to the accuracy or completeness of the record. This record do not reflect any viewpoints of the affiliation and organization to which the authors belong.
396.33922
API2000
LC-APPI-QQ
MS2
0.820833 min
positive
3.9778121194096934
0.672973942255358
379.4
[M+H-H2O]+
179.63619399037367 ppm
0.06815397199994777 Da