Metabolite Candesartan O-glucuronide

Name

Candesartan O-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

IQMPSFXZXNRDMY-GPKAUORGSA-N

InChI

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

IUPAC Name

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

SMILES

CCOC1=NC2=CC=CC(C(=O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

Reactions

Candesartan cilexetil

Candesartan

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01b9-0000339000-1ce0ea4a78a77b26255e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00lb-0509400000-269761ea5a85b81f7171
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ds-0002691000-cb98d0f0b1296d96c5ce
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01dr-0201191000-fd670f8eab405047e59d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052k-0117290000-daf7d18d319b9cd72035
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0uk9-0176191000-c3f419406a0f79af15fb

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	275.602881	predicted	DarkChem Lite v0.1.0
[M-H]-	227.28552	predicted	DeepCCS 1.0 (2019)
[M+H]+	276.104581	predicted	DarkChem Lite v0.1.0
[M+H]+	229.1104	predicted	DeepCCS 1.0 (2019)
[M+Na]+	275.897281	predicted	DarkChem Lite v0.1.0
[M+Na]+	234.86812	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060879
ChemSpider: 35031810

Predicted Properties

Property	Value	Source
Water Solubility	0.0384 mg/mL	ALOGPS
logP	3.23	ALOGPS
logP	3.46	Chemaxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.01	Chemaxon
pKa (Strongest Basic)	1.43	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	12	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	215.03 Å²	Chemaxon
Rotatable Bond Count	10	Chemaxon
Refractivity	167.22 m³·mol^-1	Chemaxon
Polarizability	60.19 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 O-glucuronide

Structure for Candesartan O-glucuronide

Collision Cross Sections (CCS)