Metabolite QS10

Name

QS10

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 338.444
Monoisotopic: 338.209324066

Chemical Formula

C₁₉H₃₀O₅

InChI Key

JGPMMRGNQUBGND-UHFFFAOYSA-N

InChI

InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3

IUPAC Name

2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

SMILES

COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O

Reactions

Idebenone

QS10
- QS10
  
  QS8
  - QS8
    
    QS6
    - QS6
      
      QS4

Spectra

Spectrum	Spectrum Type	Splash Key
LC-MS/MS Spectrum - LC-ESI-qTof , Positive	LC-MS/MS	splash10-0690-1960000000-8c5ca483f0016c2028f6
LC-MS/MS Spectrum - LC-ESI-qTof , Positive	LC-MS/MS	splash10-0kar-0690000000-cbc95a31913165d691a7
MS/MS Spectrum - , positive	LC-MS/MS	splash10-0072-0944000000-a92c002a2a095f43babd
MS/MS Spectrum - , positive	LC-MS/MS	splash10-0002-0932000000-16596a60138e58f99403
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kb-0219000000-05352fc1d759d7644aae
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0009000000-0ffd8aa3d5c2c44d9ebd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0159-0109000000-44d5e7c2e041ed8062a1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05dm-2294000000-55aeefda8b7bb5040579
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01c0-0397000000-134a234ef7d0846c281c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0592-3590000000-621cbaa1b6adbe5cdffc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0009000000-c2abd57bb39a08c72018
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0209000000-9b99949585bb77d45d18
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4r-0259000000-4c5a4f5c92334978b46e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00fr-1593000000-055611d55bf23e0574b3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-007n-1892000000-d0c7ae39fbdf5107d97b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00fs-4890000000-3fd1b5c83b5341ecdfa7
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	209.6569394	predicted	DarkChem Lite v0.1.0
[M-H]-	184.86293	predicted	DeepCCS 1.0 (2019)
[M+H]+	209.8211394	predicted	DarkChem Lite v0.1.0
[M+H]+	187.22095	predicted	DeepCCS 1.0 (2019)
[M+Na]+	209.7082394	predicted	DarkChem Lite v0.1.0
[M+Na]+	193.31409	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 3558
ChEBI: 31687
ChEMBL: CHEMBL252556
ZINC: ZINC000001542890

Predicted Properties

Property	Value	Source
Water Solubility	0.0163 mg/mL	ALOGPS
logP	3.98	ALOGPS
logP	3.57	Chemaxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	16.84	Chemaxon
pKa (Strongest Basic)	-2	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	72.83 Å²	Chemaxon
Rotatable Bond Count	12	Chemaxon
Refractivity	96.52 m³·mol^-1	Chemaxon
Polarizability	39.56 Å³	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite QS10

Structure for QS10

Collision Cross Sections (CCS)