Metabolite 4'-Hydroxyphenylcarvedilol

Name

4'-Hydroxyphenylcarvedilol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

I02L7A715Z

CAS number

Not Available

Weight

Average: 422.4736
Monoisotopic: 422.184171952

Chemical Formula

C₂₄H₂₆N₂O₅

InChI Key

ZCJHEORDHXCJNB-UHFFFAOYSA-N

InChI

InChI=1S/C24H26N2O5/c1-29-23-13-16(27)9-10-21(23)30-12-11-25-14-17(28)15-31-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,17,25-28H,11-12,14-15H2,1H3

IUPAC Name

4-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)-3-methoxyphenol

SMILES

COC1=C(OCCNCC(O)COC2=CC=CC3=C2C2=CC=CC=C2N3)C=CC(O)=C1

Reactions

Carvedilol

4'-Hydroxyphenylcarvedilol

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-003v-2930000000-e7fe524113c2b91d43c3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0191200000-e5ad529ae5f4818f2734
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053r-0960200000-6f3c4dfec2ee14f1ea5c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uyi-0793200000-c1308ae4db9837d5e97a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0903000000-a51cf45066954883f9a4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-060u-2921000000-e0e6197ca412e0172320
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0900000000-db09dba35d5d87acc84f

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	204.593593	predicted	DarkChem Lite v0.1.0
[M-H]-	198.731893	predicted	DarkChem Lite v0.1.0
[M-H]-	209.208193	predicted	DarkChem Lite v0.1.0
[M-H]-	187.10814	predicted	DeepCCS 1.0 (2019)
[M+H]+	203.831593	predicted	DarkChem Lite v0.1.0
[M+H]+	196.168993	predicted	DarkChem Lite v0.1.0
[M+H]+	207.656393	predicted	DarkChem Lite v0.1.0
[M+H]+	189.69473	predicted	DeepCCS 1.0 (2019)
[M+Na]+	204.257193	predicted	DarkChem Lite v0.1.0
[M+Na]+	195.826193	predicted	DarkChem Lite v0.1.0
[M+Na]+	207.167893	predicted	DarkChem Lite v0.1.0
[M+Na]+	197.56013	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0013947
ChemSpider: 3765669
ChEBI: 175368
ChEMBL: CHEMBL3740655

Predicted Properties

Property	Value	Source
Water Solubility	0.0107 mg/mL	ALOGPS
logP	3.2	ALOGPS
logP	2.88	Chemaxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.95	Chemaxon
pKa (Strongest Basic)	8.73	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	95.97 Å²	Chemaxon
Rotatable Bond Count	10	Chemaxon
Refractivity	117.62 m³·mol^-1	Chemaxon
Polarizability	46.07 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 4'-Hydroxyphenylcarvedilol

Structure for 4'-Hydroxyphenylcarvedilol

Collision Cross Sections (CCS)