Metabolite Irbesartan derivative M3

Name

Irbesartan derivative M3

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

99LG7Y6JZC

CAS number

Not Available

Weight

Average: 458.5123
Monoisotopic: 458.206638728

Chemical Formula

C₂₅H₂₆N₆O₃

InChI Key

SQPSUXCOWHFKKF-UHFFFAOYSA-N

InChI

InChI=1S/C25H26N6O3/c32-22(33)9-5-8-21-26-25(14-3-4-15-25)24(34)31(21)16-17-10-12-18(13-11-17)19-6-1-2-7-20(19)23-27-29-30-28-23/h1-2,6-7,10-13H,3-5,8-9,14-16H2,(H,32,33)(H,27,28,29,30)

IUPAC Name

4-(4-oxo-3-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-2-yl)butanoic acid

SMILES

OC(=O)CCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

Reactions

Irbesartan

Irbesartan derivative M3

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-01si-5271900000-21114de9d07945dc55eb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052f-0000900000-418a774f9c8fe922d557
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-053u-0001900000-e039e692f7afa947973e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052r-0000900000-99faac02ee839a66c3f8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a59-0493700000-33ec4dfda02d6fa509a0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08fr-0003900000-80f73421c647a907af71
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01t9-0619400000-4184eeab7bb9800d98ba

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	196.31009	predicted	DeepCCS 1.0 (2019)
[M+H]+	198.6681	predicted	DeepCCS 1.0 (2019)
[M+Na]+	205.67491	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 9851661

Predicted Properties

Property	Value	Source
Water Solubility	0.028 mg/mL	ALOGPS
logP	3.18	ALOGPS
logP	3.83	Chemaxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.4	Chemaxon
pKa (Strongest Basic)	3.74	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	124.43 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	138.38 m³·mol^-1	Chemaxon
Polarizability	48.63 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Irbesartan derivative M3

Structure for Irbesartan derivative M3

Collision Cross Sections (CCS)