Spectrum CCMSLIB00000085930 for MLS002153367-01!Dehydroisoandrosterone 3-sulfate sodium salt dihydrate1099-87-2

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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
[C19H30NaO6S]+
409.16553038009073
[Na+].O=C1CCC2C3CC=C4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C.O
InChI=1S/C19H28O5S.Na.H2O/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;;/h3,13-16H,4-11H2,1-2H3,(H,21,22,23);;1H2/q;+1;/t13-,14-,15-,16-,18-,19-;;/m0../s1
SQMZHJFLFXVQQR-UKZXZVQVSA-N

Mass Spectral Metadata

NameValue
LC-ESI
NIH Pharmacologically Active Library
qTof
368.166
1
p4-H02_GH2_01_18410.mzXML
MS2
GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE
VP/LMS, vphelan, Dorrestein
positive
5.460426486453668
0.9382042406950858
369.171
[M+H]+
111066.41740572997 ppm
-41.00250038009074 Da