Metabolite Linagliptin M515(1)

Name

Linagliptin M515(1)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Z82X63Q1Z5

CAS number

Not Available

Weight

Average: 514.59
Monoisotopic: 514.244086858

Chemical Formula

C₂₇H₃₀N₈O₃

InChI Key

KWOITPIVEAFNPU-LJQANCHMSA-N

InChI

InChI=1S/C27H30N8O3/c1-5-6-14-34-23-24(31-26(34)33-13-9-10-19(15-33)29-18(3)36)32(4)27(38)35(25(23)37)16-22-28-17(2)20-11-7-8-12-21(20)30-22/h7-8,11-12,19H,9-10,13-16H2,1-4H3,(H,29,36)/t19-/m1/s1

IUPAC Name

N-[(3R)-1-[7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]piperidin-3-yl]acetamide

SMILES

[H][C@]1(CCCN(C1)C1=NC2=C(N1CC#CC)C(=O)N(CC1=NC3=CC=CC=C3C(C)=N1)C(=O)N2C)NC(C)=O

Reactions

Linagliptin

Linagliptin M515(1)
- Linagliptin M515(1)
  
  Linagliptin M531(1)
- Linagliptin M515(1)
  
  Linigliptin M531(2)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0000090000-f5c0c416891cfc2c38f5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0000970000-e2fd6571f753d9789227
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0229-1000920000-f31f75ef232aef71fe21
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0521910000-7bf49c45fb5bf4c758b8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08mm-6200930000-155f895fa16f5ce75591
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006x-1414910000-0110976fdccfafd12d28

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	212.43173	predicted	DeepCCS 1.0 (2019)
[M+H]+	214.82729	predicted	DeepCCS 1.0 (2019)
[M+Na]+	220.73982	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 59005242
ChEMBL: CHEMBL3616894
ZINC: ZINC000473247992

Predicted Properties

Property	Value	Source
Water Solubility	0.0426 mg/mL	ALOGPS
logP	2.95	ALOGPS
logP	2.68	Chemaxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	15.05	Chemaxon
pKa (Strongest Basic)	1.94	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	116.56 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	142.88 m³·mol^-1	Chemaxon
Polarizability	55.65 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Linagliptin M515(1)

Structure for Linagliptin M515(1)

Collision Cross Sections (CCS)