Metabolite M2 (Blonanserin)

Name
M2 (Blonanserin)
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 559.635
Monoisotopic: 559.269378739
Chemical Formula
C29H38FN3O7
InChI Key
MJWTZONVOMETBA-OWECDQGASA-N
InChI
InChI=1S/C29H38FN3O7/c1-2-32-12-14-33(15-13-32)23-16-21(17-6-8-18(30)9-7-17)20-5-3-4-19(10-11-22(20)31-23)39-29-26(36)24(34)25(35)27(40-29)28(37)38/h6-9,16,19,24-27,29,34-36H,2-5,10-15H2,1H3,(H,37,38)/t19?,24-,25-,26+,27-,29?/m0/s1
IUPAC Name
(2S,3S,4S,5R)-6-{[2-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
CCN1CCN(CC1)C1=NC2=C(CCCC(CC2)OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(=C1)C1=CC=C(F)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03xr-0008090000-f47980b93eaab2d758f4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0009040000-48572a4e4f0923b27049
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000090000-3f759946bd4b4f09d6ff
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-3301490000-07f9bf141b7e0e034096
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02hi-0009530000-6462ff577f152ac6e9b3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-4105960000-5cfa8e960efb7a0964c7
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-224.56133
predicted
DeepCCS 1.0 (2019)
[M+H]+226.38622
predicted
DeepCCS 1.0 (2019)
[M+Na]+231.99205
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.419 mg/mLALOGPS
logP2.44ALOGPS
logP0.064Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)3.21Chemaxon
pKa (Strongest Basic)7.96Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area135.82 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity145.01 m3·mol-1Chemaxon
Polarizability59.71 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon