Spectrum CCMSLIB00000084833 for MLS001148217-01!Medroxyprogesterone 17-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
C24H34O4
386.245709568
O=C(OC1(C(=O)C)CCC2C3CC(C4=CC(=O)CCC4(C)C3CCC21C)C)C
InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1
PSGAAPLEWMOORI-PEINSRQWSA-N

Mass Spectral Metadata

NameValue
LC-ESI
NIH Pharmacologically Active Library
qTof
386.246
1
p3-B05_GB5_01_18238.mzXML
MS2
GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE
VP/LMS, vphelan, Dorrestein
positive
6.468029197957892
0.8797118004445639
387.257
[M+H]+
8.574233648480291 ppm
0.003320432000009532 Da