Metabolite Losartan carboxylic acid

Name

Losartan carboxylic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

External IDs

E-3174 / EXP 3174 / EXP-3174 / L 158641 / L-158641

UNII

GD76OCH73X

CAS number

Not Available

Weight

Average: 436.894
Monoisotopic: 436.141451653

Chemical Formula

C₂₂H₂₁ClN₆O₂

InChI Key

ZEUXAIYYDDCIRX-UHFFFAOYSA-N

InChI

InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)

IUPAC Name

2-butyl-4-chloro-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylic acid

SMILES

CCCCC1=NC(Cl)=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-003l-5095300000-ab35834f419c0449df2f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0000900000-4f4e301a36df747fc1da
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0011900000-2c5aa8f12e6432122f4d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0002900000-9eba8a751f30630cfeb3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0658900000-37c5444fbe8fc6a43531
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-067u-2809400000-524a52d69865fe9105a8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00lr-6925100000-92bcf03dc163a7e5a152

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	215.4166235	predicted	DarkChem Lite v0.1.0
[M-H]-	195.42953	predicted	DeepCCS 1.0 (2019)
[M+H]+	215.6759235	predicted	DarkChem Lite v0.1.0
[M+H]+	197.78754	predicted	DeepCCS 1.0 (2019)
[M+Na]+	214.8369235	predicted	DarkChem Lite v0.1.0
[M+Na]+	204.23064	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060553
KEGG Compound: C15554
ChemSpider: 97264
BindingDB: 50230882
ChEBI: 74125
ChEMBL: CHEMBL907
ZINC: ZINC000014952767

Predicted Properties

Property	Value	Source
Water Solubility	0.0039 mg/mL	ALOGPS
logP	3.92	ALOGPS
logP	4.44	Chemaxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.39	Chemaxon
pKa (Strongest Basic)	2.02	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	109.58 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	132.29 m³·mol^-1	Chemaxon
Polarizability	45.11 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Losartan carboxylic acid

Structure for Losartan carboxylic acid

Collision Cross Sections (CCS)