Metabolite Vildagliptin M15.3 metabolite

Name

Vildagliptin M15.3 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

LBQ 770

UNII

3JZB9AHA39

CAS number

Not Available

Weight

Average: 225.288
Monoisotopic: 225.136493476

Chemical Formula

C₁₂H₁₉NO₃

InChI Key

FSZTVAMKEHAGGP-UHFFFAOYSA-N

InChI

InChI=1S/C12H19NO3/c14-10(15)6-13-11-2-8-1-9(3-11)5-12(16,4-8)7-11/h8-9,13,16H,1-7H2,(H,14,15)

IUPAC Name

2-[(3-hydroxyadamantan-1-yl)amino]acetic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056r-0090000000-c6ac86b5e96c2d24a0bb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0090000000-113e78118c31ff72c654
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f89-0920000000-e33bd6821ac0bd314026
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0090000000-113e78118c31ff72c654
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-5290000000-2550c5c2266a6495fb25
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f89-0900000000-7c9f9e73c81cec2d4969

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	160.52982	predicted	DeepCCS 1.0 (2019)
[M+H]+	162.92538	predicted	DeepCCS 1.0 (2019)
[M+Na]+	168.8379	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties