Metabolite Sertraline carbamoyl-O-glucuronide

Name
Sertraline carbamoyl-O-glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
42M7V4CERF
CAS number
Not Available
Weight
Average: 526.36
Monoisotopic: 525.0957222
Chemical Formula
C24H25Cl2NO8
InChI Key
IFPBIAXQORQOIY-YCLZVOKTSA-N
InChI
InChI=1S/C24H25Cl2NO8/c1-27(24(33)35-23-20(30)18(28)19(29)21(34-23)22(31)32)17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(25)16(26)10-11/h2-6,8,10,12,17-21,23,28-30H,7,9H2,1H3,(H,31,32)/t12-,17-,18-,19-,20-,21?,23-/m0/s1
IUPAC Name
(3S,4S,5S,6S)-6-({[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl](methyl)carbamoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
[H][C@@]1(O)[C@]([H])(O)[C@]([H])(OC(=O)N(C)[C@@]2([H])CC[C@@]([H])(C3=CC(Cl)=C(Cl)C=C3)C3=CC=CC=C23)OC([H])(C(O)=O)[C@@]1([H])O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0009120000-d43abe0ab026c9d66deb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0204090000-4cfdffbb7e40ea69d871
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ufr-0039010000-e38e578f45c035f55e0c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0nos-0369610000-b3d612f3fecf87103200
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0feb-4619830000-24342381d92b3ddc57db
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9003300000-f24bcb189af121905bba
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-200.34108
predicted
DeepCCS 1.0 (2019)
[M+H]+202.45204
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.45415
predicted
DeepCCS 1.0 (2019)
ChemSpider
28467762
Predicted Properties
PropertyValueSource
Water Solubility0.0623 mg/mLALOGPS
logP2.93ALOGPS
logP3.28Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)3.29Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area136.76 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity124.46 m3·mol-1Chemaxon
Polarizability51.19 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon