Metabolite Vildagliptin M20.7 metabolite

Name

Vildagliptin M20.7 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

LAY 151

UNII

TF6NS92SLH

CAS number

Not Available

Weight

Average: 322.405
Monoisotopic: 322.189257325

Chemical Formula

C₁₇H₂₆N₂O₄

InChI Key

KWZNLUFQUDQQJU-FBXIQOIYSA-N

InChI

InChI=1S/C17H26N2O4/c20-14(19-3-1-2-13(19)15(21)22)9-18-16-5-11-4-12(6-16)8-17(23,7-11)10-16/h11-13,18,23H,1-10H2,(H,21,22)/t11?,12?,13-,16?,17?/m0/s1

IUPAC Name

(2S)-1-{2-[(3-hydroxyadamantan-1-yl)amino]acetyl}pyrrolidine-2-carboxylic acid

SMILES

OC(=O)[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2

Reactions

Vildagliptin

Vildagliptin M20.7 metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fr-0249000000-614b9de04b5e90a7cae2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-fe417e3432d0c7b7b338
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f89-0931000000-80ab973246a7ba902769
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-024j-6559000000-c8bc658e44a1e5043896
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0005-8190000000-5f1918018c492b220dab
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fn9-3920000000-3f718597d8d32cf2ba59

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	190.1987482	predicted	DarkChem Lite v0.1.0
[M-H]-	163.87651	predicted	DeepCCS 1.0 (2019)
[M+H]+	190.7091482	predicted	DarkChem Lite v0.1.0
[M+H]+	166.23451	predicted	DeepCCS 1.0 (2019)
[M+Na]+	190.5028482	predicted	DarkChem Lite v0.1.0
[M+Na]+	173.19183	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 23977063

Predicted Properties

Property	Value	Source
Water Solubility	3.9 mg/mL	ALOGPS
logP	-1.4	ALOGPS
logP	-2.7	Chemaxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.37	Chemaxon
pKa (Strongest Basic)	9.04	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	89.87 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	83.02 m³·mol^-1	Chemaxon
Polarizability	34.01 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	No	Chemaxon

Metabolite Vildagliptin M20.7 metabolite

Structure for Vildagliptin M20.7 metabolite

Collision Cross Sections (CCS)