Metabolite Labetalol Benzyl Glucuronide Metabolite (II)

Name

Labetalol Benzyl Glucuronide Metabolite (II)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 504.536
Monoisotopic: 504.210780618

Chemical Formula

C₂₅H₃₂N₂O₉

InChI Key

VIYRNFMUCGLARY-KPYAUVIUSA-N

InChI

InChI=1S/C25H32N2O9/c1-13(7-8-14-5-3-2-4-6-14)27-12-18(15-9-10-17(28)16(11-15)23(26)32)35-25-21(31)19(29)20(30)22(36-25)24(33)34/h2-6,9-11,13,18-22,25,27-31H,7-8,12H2,1H3,(H2,26,32)(H,33,34)/t13?,18?,19-,20-,21+,22-,25?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-[1-(3-carbamoyl-4-hydroxyphenyl)-2-[(4-phenylbutan-2-yl)amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CC(CCC1=CC=CC=C1)NCC(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC(C(N)=O)=C(O)C=C1

Reactions

Labetalol

Labetalol Benzyl Glucuronide Metabolite (II)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01tl-1349510000-022da5d64425057eb4d0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ufr-0611390000-2a5e871ee5a8ac2a6bf1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00du-2914510000-89d2b8f068c7fa6bcb16
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-06r6-1988310000-b1ca96a05486e3d82627
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052f-8912220000-94a6c8451b767a670448
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gvo-4549510000-e00e781bcd70f1be8ce4

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	210.37201	predicted	DeepCCS 1.0 (2019)
[M+H]+	212.19691	predicted	DeepCCS 1.0 (2019)
[M+Na]+	217.80272	predicted	DeepCCS 1.0 (2019)

External Links

ChEBI: 143440

Predicted Properties

Property	Value	Source
logP	-0.95	Chemaxon
pKa (Strongest Acidic)	2.9	Chemaxon
pKa (Strongest Basic)	9.72	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	191.8 Å²	Chemaxon
Rotatable Bond Count	11	Chemaxon
Refractivity	127 m³·mol^-1	Chemaxon
Polarizability	52.02 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Labetalol Benzyl Glucuronide Metabolite (II)

Structure for Labetalol Benzyl Glucuronide Metabolite (II)

Collision Cross Sections (CCS)