Metabolite SCH 57871-glucuronide

Name
SCH 57871-glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 583.541
Monoisotopic: 583.165387779
Chemical Formula
C30H27F2NO9
InChI Key
YLCUCLKTGSVDDA-REMCZNLMSA-N
InChI
InChI=1S/C30H27F2NO9/c31-17-5-1-15(2-6-17)22(34)14-13-21-23(33(28(21)38)19-9-7-18(32)8-10-19)16-3-11-20(12-4-16)41-30-26(37)24(35)25(36)27(42-30)29(39)40/h1-12,21,23-27,30,35-37H,13-14H2,(H,39,40)/t21-,23-,24+,25+,26-,27+,30?/m1/s1
IUPAC Name
(2S,3S,4S,5R)-6-{4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-oxoazetidin-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
O[C@@H]1[C@@H](O)C(OC2=CC=C(C=C2)[C@@H]2[C@@H](CCC(=O)C3=CC=C(F)C=C3)C(=O)N2C2=CC=C(F)C=C2)O[C@@H]([C@H]1O)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q9-0300490000-7c975f77964625be3d65
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01q9-0202190000-848365778c6b73667fb1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00e9-0900360000-375c8ccdd57cdfca0c48
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01zd-5800980000-b4df42b66d015696072d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-0800940000-fe71eab7da53fb0df219
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pc4-0312920000-7ceda1aed0ff0227ca30
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-231.65196
predicted
DeepCCS 1.0 (2019)
[M+H]+233.54738
predicted
DeepCCS 1.0 (2019)
[M+Na]+239.6428
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0676 mg/mLALOGPS
logP2.63ALOGPS
logP2.7Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)3.23Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area153.83 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity140.14 m3·mol-1Chemaxon
Polarizability56.34 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon