Metabolite 4,5-dihydro-drospirenone-3-sulfate

Name
4,5-dihydro-drospirenone-3-sulfate
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 434.589
Monoisotopic: 434.212694888
Chemical Formula
C24H34O5S
InChI Key
ZHIWICDXDMTIEM-AAQOLUSRSA-N
InChI
InChI=1S/C24H34O5S/c1-22-6-3-12(30(26,27)28)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(25)29-24/h12-18,20-21H,3-11H2,1-2H3,(H,26,27,28)/t12?,13-,14+,15-,16?,17?,18+,20?,21?,22-,23+,24?/m1/s1
IUPAC Name
(2S,4R,10S,14S,16S,18S)-10,14-dimethyl-5'-oxospiro[hexacyclo[9.8.0.0^{2,4}.0^{5,10}.0^{14,19}.0^{16,18}]nonadecane-15,2'-oxolane]-7-sulfonic acid
SMILES
C[C@]12CCC3C([C@H]4C[C@H]4C4CC(CC[C@]34C)S(O)(=O)=O)C1[C@@H]1C[C@@H]1C21CCC(=O)O1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0cdj-0039200000-621e05258d19f492d39d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-0000900000-265be93ca4899e4e1154
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0000900000-d0836e6f882389e68909
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-0219800000-ea3577b0ab1e0493d04b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0000900000-265a3cf98875c4fe1741
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9007400000-3606ef9893fb71e87610
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05r9-1977500000-766141999ea0a3d733d0
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-215.1066953
predicted
DarkChem Lite v0.1.0
[M-H]-200.52245
predicted
DeepCCS 1.0 (2019)
[M+H]+216.9084953
predicted
DarkChem Lite v0.1.0
[M+H]+202.91801
predicted
DeepCCS 1.0 (2019)
[M+Na]+215.6117953
predicted
DarkChem Lite v0.1.0
[M+Na]+209.67162
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061126
ChemSpider
74886831
Predicted Properties
PropertyValueSource
Water Solubility0.0015 mg/mLALOGPS
logP1.12ALOGPS
logP3.07Chemaxon
logS-5.5ALOGPS
pKa (Strongest Acidic)-0.73Chemaxon
pKa (Strongest Basic)-7.1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area80.67 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity110.4 m3·mol-1Chemaxon
Polarizability47.7 Å3Chemaxon
Number of Rings7Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon