Metabolite QS6

Name
QS6
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 282.336
Monoisotopic: 282.146723808
Chemical Formula
C15H22O5
InChI Key
ZANSMSYINGVIOT-UHFFFAOYSA-N
InChI
InChI=1S/C15H22O5/c1-10-11(8-6-4-5-7-9-16)13(18)15(20-3)14(19-2)12(10)17/h16H,4-9H2,1-3H3
IUPAC Name
2-(6-hydroxyhexyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILES
COC1=C(OC)C(=O)C(CCCCCCO)=C(C)C1=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-0290000000-6e269228da0ab2a9282f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-5b1396fba495100af90e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0290000000-35285d427ddbe1e18b7f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-017j-0590000000-6dbd544c23343316f930
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0550-0980000000-7d32d2b9d9cccb1408b6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-4950000000-3cdb57a8961e936fc021
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-169.04878
predicted
DeepCCS 1.0 (2019)
[M+H]+171.40678
predicted
DeepCCS 1.0 (2019)
[M+Na]+177.49992
predicted
DeepCCS 1.0 (2019)
ChemSpider
14944538
Predicted Properties
PropertyValueSource
Water Solubility0.168 mg/mLALOGPS
logP2.02ALOGPS
logP1.79Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)16.84Chemaxon
pKa (Strongest Basic)-2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area72.83 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity78.11 m3·mol-1Chemaxon
Polarizability31.03 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon