Metabolite Oxy-oliceridine

Name
Oxy-oliceridine
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 402.55
Monoisotopic: 402.197714008
Chemical Formula
C22H30N2O3S
InChI Key
SZOQKBVDLSSORA-RRNUJPESSA-N
InChI
InChI=1S/C22H30N2O3S/c1-26-18-6-13-28-19(18)15-23-11-8-21(20-4-2-3-10-24-20)9-12-27-22(16-21)7-5-17(25)14-22/h2-4,6,10,13,17,23,25H,5,7-9,11-12,14-16H2,1H3/t17?,21-,22+/m1/s1
IUPAC Name
(5R,9R)-9-(2-{[(3-methoxythiophen-2-yl)methyl]amino}ethyl)-9-(pyridin-2-yl)-6-oxaspiro[4.5]decan-2-ol
SMILES
COC1=C(CNCC[C@]2(CCO[C@]3(CCC(O)C3)C2)C2=NC=CC=C2)SC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0005900000-5cdfa77aba93cd836287
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0001900000-c083c0f0987dda99b048
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udu-0049300000-7323e16b4570d7cc1493
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gb9-2159300000-a257a63a88248ee555c8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-3695100000-5e05997a46fa6fe2faf2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-3319100000-d549550aa7e0916965c1
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-188.02228
predicted
DeepCCS 1.0 (2019)
[M+H]+190.38026
predicted
DeepCCS 1.0 (2019)
[M+Na]+197.38907
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00315 mg/mLALOGPS
logP3.27ALOGPS
logP2.5Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)15.16Chemaxon
pKa (Strongest Basic)9.12Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area63.61 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity110.6 m3·mol-1Chemaxon
Polarizability44.53 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon