Metabolite Candesartan N2-glucuronide

Name

Candesartan N2-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 616.5781
Monoisotopic: 616.191776524

Chemical Formula

C₃₀H₂₈N₆O₉

InChI Key

RGWIRVSYWBHDIC-XOEMIVIESA-N

InChI

InChI=1S/C30H28N6O9/c1-2-44-30-31-20-9-5-8-19(28(40)41)21(20)35(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-33-34-36(26)27-24(39)22(37)23(38)25(45-27)29(42)43/h3-13,22-25,27,37-39H,2,14H2,1H3,(H,40,41)(H,42,43)/t22-,23-,24+,25-,27?/m0/s1

IUPAC Name

1-[(2'-{1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-1H-1,2,3,4-tetrazol-5-yl}-[1,1'-biphenyl]-4-yl)methyl]-2-ethoxy-1H-1,3-benzodiazole-7-carboxylic acid

SMILES

[H][C@@]1(O)[C@@]([H])(O)C([H])(O[C@]([H])(C(O)=O)[C@@]1([H])O)N1N=NN=C1C1=CC=CC=C1C1=CC=C(CN2C(OCC)=NC3=CC=CC(C(O)=O)=C23)C=C1

Reactions

Candesartan cilexetil

Candesartan

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014j-0000259000-7a509bc54088a6759700
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00vi-1201092000-8e760e873b51f83342fb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0000910000-39d1b40d910934dd34b0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000j-0103980000-043d82d6cd222ea3ef66
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-007t-0055491000-5b480613dd0b1a02eb08
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0bt9-0923130000-398c4d1de3c217b7dfc1

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	245.325081	predicted	DarkChem Lite v0.1.0
[M-H]-	218.92567	predicted	DeepCCS 1.0 (2019)
[M+H]+	244.782281	predicted	DarkChem Lite v0.1.0
[M+H]+	220.77528	predicted	DeepCCS 1.0 (2019)
[M+Na]+	244.307681	predicted	DarkChem Lite v0.1.0
[M+Na]+	226.47621	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0013843
ChemSpider: 35032773

Predicted Properties

Property	Value	Source
Water Solubility	0.0961 mg/mL	ALOGPS
logP	1.92	ALOGPS
logP	2.56	Chemaxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.2	Chemaxon
pKa (Strongest Basic)	1.49	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	13	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	215.17 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	177.66 m³·mol^-1	Chemaxon
Polarizability	60.23 Å³	Chemaxon
Number of Rings	6	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Candesartan N2-glucuronide

Structure for Candesartan N2-glucuronide

Collision Cross Sections (CCS)