Metabolite Carvedilol Glucuronide

Name

Carvedilol Glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

X2494I96FS

CAS number

Not Available

Weight

Average: 582.606
Monoisotopic: 582.221345303

Chemical Formula

C₃₀H₃₄N₂O₁₀

InChI Key

PUVQFGCELBOSRN-VWRHRJFVSA-N

InChI

InChI=1S/C30H34N2O10/c1-38-21-10-4-5-11-22(21)39-14-13-31-15-17(41-30-27(35)25(33)26(34)28(42-30)29(36)37)16-40-23-12-6-9-20-24(23)18-7-2-3-8-19(18)32-20/h2-12,17,25-28,30-35H,13-16H2,1H3,(H,36,37)/t17?,25-,26-,27+,28-,30?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-{[1-(9H-carbazol-4-yloxy)-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

COC1=CC=CC=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1N2)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

Reactions

Carvedilol

Carvedilol Glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a5i-0091820000-5d80c74be9141085bd86
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0923140000-86f9dde56cdc8c0cc5f1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-1692120000-60988ab1a33ddb8d625f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00lr-0191330000-7d83578b18df79118046
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0930220000-c31aa8fe033a41e87275
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0290120000-d8f8480d84fbcca4b6c0

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	217.28749	predicted	DeepCCS 1.0 (2019)
[M+H]+	219.11237	predicted	DeepCCS 1.0 (2019)
[M+Na]+	225.95677	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 57620685

Predicted Properties

Property	Value	Source
Water Solubility	0.0869 mg/mL	ALOGPS
logP	2.01	ALOGPS
logP	-0.5	Chemaxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.07	Chemaxon
pKa (Strongest Basic)	8.67	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	171.96 Å²	Chemaxon
Rotatable Bond Count	13	Chemaxon
Refractivity	147.92 m³·mol^-1	Chemaxon
Polarizability	59.98 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Carvedilol Glucuronide

Structure for Carvedilol Glucuronide

Collision Cross Sections (CCS)