Metabolite Descarboethoxyloratadine

Name

Descarboethoxyloratadine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 310.821
Monoisotopic: 310.123676325

Chemical Formula

C₁₉H₁₉ClN₂

InChI Key

JAUOIFJMECXRGI-UHFFFAOYSA-N

InChI

InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2

IUPAC Name

13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene

SMILES

ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1

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 GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00pm-1090000000-22109c83f6d7364ec27f
LC-MS/MS Spectrum - LC-ESI-qTof , Positive	LC-MS/MS	splash10-08fr-0095000000-2816aba50d0b94d568cf
LC-MS/MS Spectrum - LC-ESI-qTof , Positive	LC-MS/MS	splash10-08fr-0095000000-5b3f7555b72461661fa1
MS/MS Spectrum - , positive	LC-MS/MS	splash10-0a4i-0940000000-d20368a648c20c37e1a0
MS/MS Spectrum - , positive	LC-MS/MS	splash10-08fr-0095000000-2816aba50d0b94d568cf
MS/MS Spectrum - , positive	LC-MS/MS	splash10-0a4i-0940000000-9a0f5f4d81f4c42c85bb
MS/MS Spectrum - , positive	LC-MS/MS	splash10-08fr-0095000000-5b3f7555b72461661fa1
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-0bt9-0094000000-536b5a1d05f7479c2b04
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0009000000-15e09f3518fec8c9c183
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2009000000-8a544319a5d10611e869
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0009000000-a1bf7c2904431fee1b58
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9003000000-f337a5aaaa8a0ad4a55e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0190000000-fd513fce06f944f99760
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-6091000000-84c3d93238dc14a3bb13
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0009000000-15e09f3518fec8c9c183
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2009000000-8a544319a5d10611e869
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0009000000-a1bf7c2904431fee1b58
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9003000000-f337a5aaaa8a0ad4a55e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-6091000000-84c3d93238dc14a3bb13
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0190000000-fd513fce06f944f99760
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	174.4086093	predicted	DarkChem Lite v0.1.0
[M-H]-	170.64888	predicted	DeepCCS 1.0 (2019)
[M-H]-	174.4086093	predicted	DarkChem Lite v0.1.0
[M-H]-	170.64888	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.7465093	predicted	DarkChem Lite v0.1.0
[M+H]+	173.00688	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.7465093	predicted	DarkChem Lite v0.1.0
[M+H]+	173.00688	predicted	DeepCCS 1.0 (2019)
[M+Na]+	175.0881093	predicted	DarkChem Lite v0.1.0
[M+Na]+	179.10002	predicted	DeepCCS 1.0 (2019)
[M+Na]+	175.0881093	predicted	DarkChem Lite v0.1.0
[M+Na]+	179.10002	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0015102
ChemSpider: 110575
BindingDB: 50073179
ChEBI: 291342
ChEMBL: CHEMBL1172
ZINC: ZINC000000001261
PharmGKB: PA164776964
PDBe Ligand: Y5R

Predicted Properties

Property	Value	Source
Water Solubility	0.00395 mg/mL	ALOGPS
logP	3.48	ALOGPS
logP	3.97	Chemaxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	9.73	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	24.92 Å²	Chemaxon
Rotatable Bond Count	0	Chemaxon
Refractivity	101.04 m³·mol^-1	Chemaxon
Polarizability	34.35 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	Yes	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Descarboethoxyloratadine

Structure for Descarboethoxyloratadine

Collision Cross Sections (CCS)