Metabolite Irbesartan derivative M1

Name

Irbesartan derivative M1

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

LKE5FF7RR7

CAS number

Not Available

Weight

Average: 460.5282
Monoisotopic: 460.222288792

Chemical Formula

C₂₅H₂₈N₆O₃

InChI Key

LIDZWACDVHJFLD-UHFFFAOYSA-N

InChI

InChI=1S/C25H28N6O3/c1-16(32)6-11-22-26-25(13-12-19(33)14-25)24(34)31(22)15-17-7-9-18(10-8-17)20-4-2-3-5-21(20)23-27-29-30-28-23/h2-5,7-10,16,19,32-33H,6,11-15H2,1H3,(H,27,28,29,30)

IUPAC Name

7-hydroxy-2-(3-hydroxybutyl)-3-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one

SMILES

CC(O)CCC1=NC2(CCC(O)C2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00mp-5030900000-eb60b78169f0742797a9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0000900000-8e36fc1e01c204fc2b4e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000900000-a05afcafbb190ca757eb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0000900000-be4096a26be5add5097b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-07wa-0016900000-02b28e88c78ab1435383
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0283900000-a9fbfd69c55a54718355
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05ox-2349600000-1ccbd3ab8b1bfbd989b4

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	194.95518	predicted	DeepCCS 1.0 (2019)
[M+H]+	197.33727	predicted	DeepCCS 1.0 (2019)
[M+Na]+	203.40633	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0582 mg/mL	ALOGPS
logP	2.19	ALOGPS
logP	2.68	Chemaxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	5.85	Chemaxon
pKa (Strongest Basic)	3.83	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	127.59 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	140.09 m³·mol^-1	Chemaxon
Polarizability	49.29 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 M1

Structure for Irbesartan derivative M1

Collision Cross Sections (CCS)