Metabolite SR 49498

Name

SR 49498

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

External IDs

SR 49498 / SR-49498

UNII

VC4PBS252C

CAS number

748812-53-5

Weight

Average: 446.5447
Monoisotopic: 446.243024234

Chemical Formula

C₂₅H₃₀N₆O₂

InChI Key

PAKGYCNZUGIDHV-UHFFFAOYSA-N

InChI

InChI=1S/C25H30N6O2/c1-2-3-10-22(32)27-25(15-6-7-16-25)24(33)26-17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-28-30-31-29-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,26,33)(H,27,32)(H,28,29,30,31)

IUPAC Name

1-[(1-hydroxypentylidene)amino]-N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}cyclopentane-1-carboximidic acid

SMILES

CCCCC(O)=NC1(CCCC1)C(O)=NCC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

Reactions

Irbesartan

SR 49498

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00kr-8951200000-84217b7414e4a7681d16
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ot-5109100000-3c8a5656819b03df703c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9130000000-5713faedf2256eb767c3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gba-9417500000-a92001172e9574948e6f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gc1-6169300000-ebe5fc9630a87c09bcc2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-5290100000-12d53783e8769d1b7b52
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-015c-8519200000-46ecbd38cd16df5d9666

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	224.5485998	predicted	DarkChem Lite v0.1.0
[M-H]-	219.4814998	predicted	DarkChem Lite v0.1.0
[M-H]-	201.43468	predicted	DeepCCS 1.0 (2019)
[M+H]+	225.7156998	predicted	DarkChem Lite v0.1.0
[M+H]+	220.5976998	predicted	DarkChem Lite v0.1.0
[M+H]+	203.79268	predicted	DeepCCS 1.0 (2019)
[M+Na]+	225.5042998	predicted	DarkChem Lite v0.1.0
[M+Na]+	219.6077998	predicted	DarkChem Lite v0.1.0
[M+Na]+	210.51962	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0013845
ChemSpider: 27524630
ChEBI: 177458
ZINC: ZINC000067665085

Predicted Properties

Property	Value	Source
Water Solubility	0.00316 mg/mL	ALOGPS
logP	3.89	ALOGPS
logP	5.4	Chemaxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	2.61	Chemaxon
pKa (Strongest Basic)	4.83	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	119.64 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	140.6 m³·mol^-1	Chemaxon
Polarizability	49.58 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite SR 49498

Structure for SR 49498

Collision Cross Sections (CCS)