Metabolite M4 (Blonanserin)

Name
M4 (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
CBWQMZPHPBVUGV-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)20-11-10-19(4-3-5-22(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-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
[H][C@@]1(O)[C@@]([H])(O)C([H])(OC2CCCC3=C(CC2)C(=CC(=N3)N2CCN(CC)CC2)C2=CC=C(F)C=C2)O[C@]([H])(C(O)=O)[C@@]1([H])O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0001090000-d33510818e81520c8283
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000090000-e969f74c2cd9e8acb853
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-02u0-0109050000-bf427f0d24a0ea4c13f3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ab9-3302490000-f4692c3a5ab951a09dfb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-044i-1129630000-61877e0b1e73adf821da
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kai-3217960000-a156477639df379b13d7
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-228.67813
predicted
DeepCCS 1.0 (2019)
[M+H]+231.03613
predicted
DeepCCS 1.0 (2019)
[M+Na]+237.47801
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.425 mg/mLALOGPS
logP2.44ALOGPS
logP0.065Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)3.37Chemaxon
pKa (Strongest Basic)7.97Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area135.82 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity145.01 m3·mol-1Chemaxon
Polarizability59.06 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon