Metabolite Labetalol Phenolic Glucuronide Metabolite (III)

Name

Labetalol Phenolic Glucuronide Metabolite (III)

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

GNNGJYRLKCXJHK-NDLVPWMOSA-N

InChI

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

IUPAC Name

(2S,3S,4S,5R)-6-(2-carbamoyl-4-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1

Reactions

Labetalol

Labetalol Phenolic Glucuronide Metabolite (III)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-08gr-0009410000-dc6535bfb42ac187f102
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0028490000-8ece880de027dddc98ef
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-08gl-3409210000-a5b6ea0f0bcf6fe2d3a8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053r-3419300000-80f94dcced9f1b96f7c0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9513110000-066687cdf117791177f8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-066r-7389800000-7f39fae9aea952363556

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	206.86082	predicted	DeepCCS 1.0 (2019)
[M+H]+	208.68571	predicted	DeepCCS 1.0 (2019)
[M+Na]+	214.85664	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
logP	-2.1	Chemaxon
pKa (Strongest Acidic)	2.73	Chemaxon
pKa (Strongest Basic)	9.69	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	126.73 m³·mol^-1	Chemaxon
Polarizability	51.12 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 Phenolic Glucuronide Metabolite (III)

Structure for Labetalol Phenolic Glucuronide Metabolite (III)

Collision Cross Sections (CCS)