Metabolite QS8

Name
QS8
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 310.39
Monoisotopic: 310.178023937
Chemical Formula
C17H26O5
InChI Key
QKXDOCZNGMEBCG-UHFFFAOYSA-N
InChI
InChI=1S/C17H26O5/c1-12-13(10-8-6-4-5-7-9-11-18)15(20)17(22-3)16(21-2)14(12)19/h18H,4-11H2,1-3H3
IUPAC Name
2-(8-hydroxyoctyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILES
COC1=C(OC)C(=O)C(CCCCCCCCO)=C(C)C1=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0191000000-fac5a49253750b51b95c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-a719f2c0b4cdbbbd6403
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-2290000000-95d0393cba3623bdde93
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01r2-0090000000-9fc2f6f968b0c730e358
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03yi-0960000000-fd22b1f89fee520bfb51
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-5970000000-55ca3c34a1166212c20d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-177.77351
predicted
DeepCCS 1.0 (2019)
[M+H]+180.1315
predicted
DeepCCS 1.0 (2019)
[M+Na]+186.22466
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0604 mg/mLALOGPS
logP3.22ALOGPS
logP2.68Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)16.84Chemaxon
pKa (Strongest Basic)-2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area72.83 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity87.32 m3·mol-1Chemaxon
Polarizability35.29 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon