Spectrum FiehnHILIC000505 for Medroxyprogesterone

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC 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
FRQMUZJSZHZSGN-HBNHAYAOSA-N
C22H32O3
344.23514488399996
O=C1C=C2C(C)CC3C(CCC4(C)C3CCC4(O)C(=O)C)C2(C)CC1
InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1

Mass Spectral Metadata

NameValue
M + 0
1.008117
91
HCD (NCE 20-30-40%)
positive
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
2.1854433875222803
0.5429198627668612
345.2417
[M+H]+
4.098241898312965 ppm
-0.001414883999984795 Da