Metabolite Dehydro-aripiprazole unnamed glutathione conjugate metabolite 2

Name
Dehydro-aripiprazole unnamed glutathione conjugate metabolite 2
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 767.68
Monoisotopic: 766.1954535
Chemical Formula
C33H40Cl2N6O9S
InChI Key
NMSQCDCHAYZBMU-UPVQGACJSA-N
InChI
InChI=1S/C33H40Cl2N6O9S/c34-21-4-3-5-25(28(21)35)41-13-11-40(12-14-41)10-1-2-15-50-19-6-7-20-23(16-19)39-32(47)29(45)30(20)51-18-24(31(46)37-17-27(43)44)38-26(42)9-8-22(36)33(48)49/h3-7,16,22,24,45H,1-2,8-15,17-18,36H2,(H,37,46)(H,38,42)(H,39,47)(H,43,44)(H,48,49)/t22-,24-/m0/s1
IUPAC Name
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-3-hydroxy-2-oxo-1,2-dihydroquinolin-4-yl)sulfanyl]ethyl]carbamoyl}butanoic acid
SMILES
N[C@@H](CCC(=O)N[C@@H](CSC1=C(O)C(=O)NC2=C1C=CC(OCCCCN1CCN(CC1)C1=C(Cl)C(Cl)=CC=C1)=C2)C(=O)NCC(O)=O)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-0010106900-ec0b6c1cc2df4603cb30
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xs-4110001900-7f80cb97ea69aaf730c9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0100921100-65404d2fed4b9e07974d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00mo-3900005600-66d9e59f27befe3d8c15
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9210013100-f6fdeb7befe1eb172e43
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-8910104500-98c6458fea8ef721b0c2
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-250.83078
predicted
DeepCCS 1.0 (2019)
[M+H]+252.72621
predicted
DeepCCS 1.0 (2019)
[M+Na]+258.5878
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0171 mg/mLALOGPS
logP0.21ALOGPS
logP-3.5Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)1.78Chemaxon
pKa (Strongest Basic)9.32Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area223.86 Å2Chemaxon
Rotatable Bond Count18Chemaxon
Refractivity194.94 m3·mol-1Chemaxon
Polarizability78.48 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon