Metabolite Vildagliptin M21.6 metabolite

Name

Vildagliptin M21.6 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

LF6DL44ERH

CAS number

Not Available

Weight

Average: 310.394
Monoisotopic: 310.189257325

Chemical Formula

C₁₆H₂₆N₂O₄

InChI Key

SMDFRANRGBHPJG-UHFFFAOYSA-N

InChI

InChI=1S/C16H26N2O4/c19-13(17-3-1-2-14(20)21)9-18-15-5-11-4-12(6-15)8-16(22,7-11)10-15/h11-12,18,22H,1-10H2,(H,17,19)(H,20,21)

IUPAC Name

4-{2-[(3-hydroxyadamantan-1-yl)amino]acetamido}butanoic acid

SMILES

[H]C12CC3([H])CC(O)(C1)CC(C2)(C3)NCC(=O)NCCCC(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-08fu-0498000000-a4c7160ff797c229e973
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0029000000-bfc8815e66ba9e408996
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-1930000000-2e17b00be781375862dc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2195000000-39e5968be4e03d36084b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uki-9700000000-7f5829a43a58a6cb8c2e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-2960000000-f8d963d6b135eb3cad0d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	175.32909	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.68715	predicted	DeepCCS 1.0 (2019)
[M+Na]+	184.65944	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties