Metabolite 8-hyroxydesmethyl clomipramine glucuronide

Name
8-hyroxydesmethyl clomipramine glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 508.949
Monoisotopic: 508.161243621
Chemical Formula
C24H29ClN2O8
InChI Key
RWAXEUMRTYEJDL-MJRVOHGCSA-N
InChI
InChI=1S/C24H29ClN2O8/c1-26-9-2-10-27-15-7-8-17(28)21(14(15)6-4-12-3-5-13(25)11-16(12)27)34-24-20(31)18(29)19(30)22(35-24)23(32)33/h3,5,7-8,11,18-20,22,24,26,28-31H,2,4,6,9-10H2,1H3,(H,32,33)/t18-,19-,20+,22-,24+/m0/s1
IUPAC Name
(2S,3S,4S,5R,6S)-6-({14-chloro-6-hydroxy-2-[3-(methylamino)propyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
CNCCCN1C2=C(CCC3=C1C=C(Cl)C=C3)C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=C(O)C=C2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9201300000-4d070f33db1ee125bb9c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-1009010000-53141034f7f34fc829a2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0009100000-1a76deec35b479589c21
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-0000980000-853556adf7735b79f65f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-3404930000-5659ae7182900b8b6fbb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-2749210000-fbd42aa4ad2a630d5ef7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0540-6193310000-863b80141d4016eb7b40
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-203.82776
predicted
DeepCCS 1.0 (2019)
[M+H]+205.65265
predicted
DeepCCS 1.0 (2019)
[M+Na]+211.25847
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.48 mg/mLALOGPS
logP1.45ALOGPS
logP-0.53Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)2.89Chemaxon
pKa (Strongest Basic)9.95Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area151.95 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity126.09 m3·mol-1Chemaxon
Polarizability50.91 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon