Spectrum NGA02098 for Crustecdysone

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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/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
NKDFYOWSKOHCCO-YPVLXUMRSA-N
C27H44O7
480.30870374799997
O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CCC(O)(C)C)C4(C)CC(O)C(O)CC14

Mass Spectral Metadata

NameValue
2018.04.04
3.8461965953957282
NGA02098
Nogawa T, Okano A, CSRS, RIKEN
BY-CC
SubCategory_DNP: : The sterols, Cholestanes
480.6475
Agilent 6410 Triple Quadrupole LC/MS system
LC-ESI-QQQ
MS2
positive
0.870408538522413
[M+H]+
481.31667374799997
0.0 ppm
0.0 Da