Spectrum NGA00945 for Hydrocortisone acetate

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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/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16?,17?,18?,20?,21-,22-,23-/m0/s1
ALEXXDVDDISNDU-IEVVGEFUSA-N
C23H32O6
404.219888744
O=C(OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)C

Mass Spectral Metadata

NameValue
NGA00945
2018.04.04
Nogawa T, Okano A, CSRS, RIKEN
BY-CC
Origin: Animal, Pregnanes
404.5079
Agilent 6410 Triple Quadrupole LC/MS system
LC-ESI-QQQ
MS2
positive
6.4305492385457965
0.9351805960791245
[M+H]+
405.227858744
0.0 ppm
0.0 Da