Metabolite Irbesartan derivative M7

Name

Irbesartan derivative M7

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

2E7LC67Q7U

CAS number

Not Available

Weight

Average: 444.5288
Monoisotopic: 444.22737417

Chemical Formula

C₂₅H₂₈N₆O₂

InChI Key

SGLAKMDXJPVHBY-UHFFFAOYSA-N

InChI

InChI=1S/C25H28N6O2/c1-2-3-8-22-26-25(14-13-19(32)15-25)24(33)31(22)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)23-27-29-30-28-23/h4-7,9-12,19,32H,2-3,8,13-16H2,1H3,(H,27,28,29,30)

IUPAC Name

2-butyl-7-hydroxy-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

CCCCC1=NC2(CCC(O)C2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

Reactions

Irbesartan

Irbesartan derivative M7
- Irbesartan derivative M7
  
  Irbesartan derivative M1
  - Irbesartan derivative M1
    
    Irbesartan derivative M2

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a7u-9261700000-0d2c04caef8a44419dc5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0000900000-83a54346a9d72624b57d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0000900000-e3baf144a4c89622f1c5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f6t-0005900000-357a5a838b7fb280b988
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fr6-0007900000-51e4be17296f90fd59c9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a59-0298600000-bab985b29820b5b7e2b7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0k9f-2689400000-d5177a0e89d9031f1b4c

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	197.81268	predicted	DeepCCS 1.0 (2019)
[M-H]-	197.81268	predicted	DeepCCS 1.0 (2019)
[M+H]+	200.20827	predicted	DeepCCS 1.0 (2019)
[M+H]+	200.20827	predicted	DeepCCS 1.0 (2019)
[M+Na]+	206.18858	predicted	DeepCCS 1.0 (2019)
[M+Na]+	206.18858	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0295 mg/mL	ALOGPS
logP	3	ALOGPS
logP	4.01	Chemaxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	5.85	Chemaxon
pKa (Strongest Basic)	3.93	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	107.36 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	138.34 m³·mol^-1	Chemaxon
Polarizability	48.32 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 M7

Structure for Irbesartan derivative M7

Collision Cross Sections (CCS)