Metabolite O-Deethylated candesartan

Name

O-Deethylated candesartan

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

RMN65A337Y

CAS number

Not Available

Weight

Average: 412.4008
Monoisotopic: 412.128388408

Chemical Formula

C₂₂H₁₆N₆O₃

InChI Key

KLCPKPIDOPBIQW-UHFFFAOYSA-N

InChI

InChI=1S/C22H16N6O3/c29-21(30)17-6-3-7-18-19(17)28(22(31)23-18)12-13-8-10-14(11-9-13)15-4-1-2-5-16(15)20-24-26-27-25-20/h1-11H,12H2,(H,23,31)(H,29,30)(H,24,25,26,27)

IUPAC Name

2-hydroxy-1-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole-7-carboxylic acid

SMILES

OC(=O)C1=C2N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C(O)=NC2=CC=C1

Reactions

Candesartan cilexetil

Candesartan

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001r-0379000000-5499e9be1a07b5f10ae0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0003900000-e534f19b76df86020903
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0009100000-6ba7ae8c328ebf483f8b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0009200000-a2448ade439ce68b40b5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0079-0009100000-9d0d62ccbcf6309442a9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0693-0940000000-ff70983d03c0a23dc077
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0089-0927000000-773521587bc29766985d

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	202.4434598	predicted	DarkChem Lite v0.1.0
[M-H]-	203.3244598	predicted	DarkChem Lite v0.1.0
[M-H]-	197.65915	predicted	DeepCCS 1.0 (2019)
[M+H]+	201.9129598	predicted	DarkChem Lite v0.1.0
[M+H]+	201.9386598	predicted	DarkChem Lite v0.1.0
[M+H]+	200.01714	predicted	DeepCCS 1.0 (2019)
[M+Na]+	200.8334598	predicted	DarkChem Lite v0.1.0
[M+Na]+	201.0430598	predicted	DarkChem Lite v0.1.0
[M+Na]+	206.11029	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0013842
ChemSpider: 8222850
ChEBI: 145224
ZINC: ZINC000067664978

Predicted Properties

Property	Value	Source
Water Solubility	0.0167 mg/mL	ALOGPS
logP	3.27	ALOGPS
logP	4.74	Chemaxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.51	Chemaxon
pKa (Strongest Basic)	1.63	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	129.81 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	125.69 m³·mol^-1	Chemaxon
Polarizability	41.27 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite O-Deethylated candesartan

Structure for O-Deethylated candesartan

Collision Cross Sections (CCS)