Metabolite Linigliptin M531(2)

Name

Linigliptin M531(2)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

2VM3C2G9LA

CAS number

Not Available

Weight

Average: 530.589
Monoisotopic: 530.239001478

Chemical Formula

C₂₇H₃₀N₈O₄

InChI Key

OFRFNAFLSCSEND-CGHJUBPDSA-N

InChI

InChI=1S/C27H30N8O4/c1-5-6-13-33-22-23(31-26(33)34-14-9-12-20(24(34)37)29-17(3)36)32(4)27(39)35(25(22)38)15-21-28-16(2)18-10-7-8-11-19(18)30-21/h7-8,10-11,20,24,37H,9,12-15H2,1-4H3,(H,29,36)/t20-,24?/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]-2-hydroxypiperidin-3-yl]acetamide

SMILES

[H][C@]1(CCCN(C1O)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	splash10-0019-0000960000-6df5726f23d7e748b164
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00or-0000960000-02778e8bd126f288d8d7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0019-0100960000-6bf81c16cb5e8ab32940
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kr-0200920000-81452fd86397e272288f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-1000-2907450000-af2d9b598fbeb1575685
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05mo-0503920000-4cbed4d44c8ccee11839

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	215.20546	predicted	DeepCCS 1.0 (2019)
[M+H]+	217.601	predicted	DeepCCS 1.0 (2019)
[M+Na]+	223.51353	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0613 mg/mL	ALOGPS
logP	2.37	ALOGPS
logP	2.29	Chemaxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.7	Chemaxon
pKa (Strongest Basic)	1.94	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	136.79 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	143.91 m³·mol^-1	Chemaxon
Polarizability	56.01 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 Linigliptin M531(2)

Structure for Linigliptin M531(2)

Collision Cross Sections (CCS)