Metabolite N-carbamoyl glucuronide lorcaserin

Name

N-carbamoyl glucuronide lorcaserin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 409.904
Monoisotopic: 409.165600718

Chemical Formula

C₂₁H₂₈ClNO₅

InChI Key

DGFKLWZCLRDMAF-IJQUCLSUSA-N

InChI

InChI=1S/C21H28ClNO5/c1-11-10-23(8-7-15-5-6-16(22)9-17(11)15)21(26)28-20-14(4)12(2)13(3)18(27-20)19(24)25/h5-6,9,11-14,18,20H,7-8,10H2,1-4H3,(H,24,25)/t11?,12-,13-,14+,18-,20?/m1/s1

IUPAC Name

(2R,3R,4R,5S)-6-(8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyloxy)-3,4,5-trimethyloxane-2-carboxylic acid

SMILES

C[C@H]1[C@H](C)C(OC(=O)N2CCC3=C(C=C(Cl)C=C3)C(C)C2)O[C@H]([C@@H]1C)C(O)=O

Reactions

Lorcaserin

N-carbamoyl glucuronide lorcaserin

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4l-9302000000-02f966742e4a14f60076
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03kd-0954400000-c79b9cc9388a3735f3ce
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-2900200000-388cf702d9a85612fdf5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001l-9810100000-409a6e0bbef8d11a6887
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ow-1924100000-c1d686146bb183412c9a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-7920000000-9474a69e597308b03a3c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0292-1910000000-387565dac0d0008cc9fe

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	207.4009186	predicted	DarkChem Lite v0.1.0
[M-H]-	194.63936	predicted	DeepCCS 1.0 (2019)
[M+H]+	207.7212186	predicted	DarkChem Lite v0.1.0
[M+H]+	197.03493	predicted	DeepCCS 1.0 (2019)
[M+Na]+	207.4783186	predicted	DarkChem Lite v0.1.0
[M+Na]+	202.9921	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061159
ChemSpider: 35031862
ChEBI: 169543

Predicted Properties

Property	Value	Source
Water Solubility	0.0163 mg/mL	ALOGPS
logP	3.83	ALOGPS
logP	4.78	Chemaxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.8	Chemaxon
pKa (Strongest Basic)	-4.4	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	76.07 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	105.14 m³·mol^-1	Chemaxon
Polarizability	43.4 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite N-carbamoyl glucuronide lorcaserin

Structure for N-carbamoyl glucuronide lorcaserin

Collision Cross Sections (CCS)