Metabolite Vildagliptin M20.2 metabolite

Name

Vildagliptin M20.2 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

BQS 867

UNII

Not Available

CAS number

Not Available

Weight

Average: 479.53
Monoisotopic: 479.226765035

Chemical Formula

C₂₃H₃₃N₃O₈

InChI Key

PSIDBGKCTWXOHS-TVARNZCTSA-N

InChI

InChI=1S/C23H33N3O8/c24-9-14-2-1-3-26(14)15(27)10-25-22-5-12-4-13(6-22)8-23(7-12,11-22)34-21-18(30)16(28)17(29)19(33-21)20(31)32/h12-14,16-19,21,25,28-30H,1-8,10-11H2,(H,31,32)/t12?,13?,14-,16?,17?,18?,19?,21?,22?,23?/m0/s1

IUPAC Name

6-{[3-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}amino)adamantan-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

[H][C@]1(CCCN1C(=O)CNC12CC3([H])CC([H])(C1)CC(C3)(C2)OC1OC(C(O)C(O)C1O)C(O)=O)C#N

Reactions

Vildagliptin

Vildagliptin M20.2 metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001u-0493600000-5cb08bfb1ea844b879b7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-1100900000-6997cee1bd158d468ece
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000l-1940000000-b94016c94d973943fb50
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00os-9401500000-8f2d2963e49c222ddb7f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fbc-9303500000-1e46cd1eac809777e950
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uej-3900000000-2562a9cff2be71bc1747

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	198.61104	predicted	DeepCCS 1.0 (2019)
[M+H]+	201.00659	predicted	DeepCCS 1.0 (2019)
[M+Na]+	206.91911	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 78482150

Predicted Properties

Property	Value	Source
Water Solubility	7.76 mg/mL	ALOGPS
logP	-1.4	ALOGPS
logP	-4.1	Chemaxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.35	Chemaxon
pKa (Strongest Basic)	9.33	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	172.58 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	114.28 m³·mol^-1	Chemaxon
Polarizability	48.54 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 Vildagliptin M20.2 metabolite

Structure for Vildagliptin M20.2 metabolite

Collision Cross Sections (CCS)