Metabolite 3-hydroxydesloratadine glucuronide

Name

3-hydroxydesloratadine glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 502.95
Monoisotopic: 502.1506789

Chemical Formula

C₂₅H₂₇ClN₂O₇

InChI Key

XLMRWMPRWQUMIJ-STFXQITJSA-N

InChI

InChI=1S/C25H27ClN2O7/c26-15-3-4-17-13(9-15)1-2-14-10-16(11-28-19(14)18(17)12-5-7-27-8-6-12)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h3-4,9-11,20-23,25,27,29-31H,1-2,5-8H2,(H,32,33)/t20-,21-,22-,23?,25+/m0/s1

IUPAC Name

(3S,4S,5S,6S)-6-{[13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

[H][C@@]1(O)[C@]([H])(O)[C@]([H])(OC2=CN=C3C(CCC4=CC(Cl)=CC=C4C3=C3CCNCC3)=C2)OC([H])(C(O)=O)[C@@]1([H])O

Reactions

Loratadine

Descarboethoxyloratadine
- Descarboethoxyloratadine
  
  desloratadine glucuronide
  - desloratadine glucuronide
    
    3-hydroxydesloratadine
    - 3-hydroxydesloratadine
      
      3-hydroxydesloratadine glucuronide
- Descarboethoxyloratadine
  
  hydroxylated metabolite, desloratadine

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kd0-0900330000-df1df9d3a7d69fd33d01
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ufr-0604690000-6acb7db97f2002f5371c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0009610000-e1fcdfcc1312e283d5eb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-4309110000-6eb7fabe5a72f064e423
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-3129210000-7e1e5ad79cf1dad892ae
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-005i-9005010000-3047374622d9f04cc17d

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	200.80411	predicted	DeepCCS 1.0 (2019)
[M+H]+	203.19966	predicted	DeepCCS 1.0 (2019)
[M+Na]+	209.1122	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 23976479

Predicted Properties

Property	Value	Source
Water Solubility	0.329 mg/mL	ALOGPS
logP	1.61	ALOGPS
logP	-0.76	Chemaxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.66	Chemaxon
pKa (Strongest Basic)	9.73	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	141.37 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	135.03 m³·mol^-1	Chemaxon
Polarizability	51.04 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 3-hydroxydesloratadine glucuronide

Structure for 3-hydroxydesloratadine glucuronide

Collision Cross Sections (CCS)