Metabolite alpha-carboxydimethyldecadienylhydroxychromanol

Name
alpha-carboxydimethyldecadienylhydroxychromanol
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 418.618
Monoisotopic: 418.308309832
Chemical Formula
C26H42O4
InChI Key
FKTCHXAVPYGOSM-FIAZIHOUSA-N
InChI
InChI=1S/C26H42O4/c1-17(9-7-10-18(2)12-13-23(27)28)11-8-15-26(6)16-14-22-21(5)24(29)19(3)20(4)25(22)30-26/h17-18,29H,7-16H2,1-6H3,(H,27,28)/t17-,18+,26-/m1/s1
IUPAC Name
(4S,8R)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,8-dimethylundecanoic acid
SMILES
C[C@H](CCC[C@H](C)CCC(O)=O)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uxr-1236900000-8ed980b3d89ed3db1bf8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01b9-0006900000-0ee28b4f9f3c88bfe652
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-096r-1709200000-56859ea69b0cb06d0e14
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-7249000000-3ff6a2aa77347adcd7ad
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-003r-1329000000-37fb5f61cc4edb1ebbd0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a5a-9450000000-ccf9ff103694bb69c3e7
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-198.63158
predicted
DeepCCS 1.0 (2019)
[M+H]+200.98958
predicted
DeepCCS 1.0 (2019)
[M+Na]+207.17348
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000205 mg/mLALOGPS
logP6.43ALOGPS
logP8.01Chemaxon
logS-6.3ALOGPS
pKa (Strongest Acidic)5.04Chemaxon
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area66.76 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity123.29 m3·mol-1Chemaxon
Polarizability50.7 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon