Metabolite 13'-carboxychromanol

Name
13'-carboxychromanol
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 460.699
Monoisotopic: 460.355260026
Chemical Formula
C29H48O4
InChI Key
NJIUWSABAIXPGI-UHFFFAOYSA-N
InChI
InChI=1S/C29H48O4/c1-19(13-9-15-21(3)28(31)32)11-8-12-20(2)14-10-17-29(7)18-16-25-24(6)26(30)22(4)23(5)27(25)33-29/h19-21,30H,8-18H2,1-7H3,(H,31,32)
IUPAC Name
13-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)-2,6,10-trimethyltridecanoic acid
SMILES
CC(CCCC(C)CCCC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1)CCCC(C)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03xu-1145900000-c3892c19a777d869d3aa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000900000-96c7afb0c12b06603846
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03xr-2912800000-2ff2035bbdcb19a8d4d3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-06dm-5139300000-5629c5bd50bd15ab39c1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-5964800000-d43c9f9a7fedaedef9bd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05mn-9350100000-501b1d16930a0545291f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-216.98344
predicted
DeepCCS 1.0 (2019)
[M+H]+219.34145
predicted
DeepCCS 1.0 (2019)
[M+Na]+226.24454
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility6.25e-05 mg/mLALOGPS
logP7.38ALOGPS
logP9.44Chemaxon
logS-6.9ALOGPS
pKa (Strongest Acidic)5Chemaxon
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area66.76 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity137.07 m3·mol-1Chemaxon
Polarizability56.87 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon