Metabolite Nateglinide metabolite M7

Name

Nateglinide metabolite M7

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 315.4067
Monoisotopic: 315.183443671

Chemical Formula

C₁₉H₂₅NO₃

InChI Key

QKNIFXOGUWQRIF-YJEKIOLLSA-N

InChI

InChI=1S/C19H25NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,15-17H,1,8-12H2,2H3,(H,20,21)(H,22,23)/t15?,16-,17-/m1/s1

IUPAC Name

(2R)-3-phenyl-2-{[4-(prop-1-en-2-yl)cyclohexyl]formamido}propanoic acid

SMILES

CC(=C)C1CC[C@@H](CC1)C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0659000000-1a4540c22e1ac2d5cfea
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0029000000-f8cc7cdf9c17ecd608af
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-1921000000-009a5505699999e83ad0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03xr-4923000000-08f34da78b6d2b245d2d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-100r-2920000000-3ab24218d59684a52f1d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002g-6930000000-c17375890823c3915171

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	175.083	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.441	predicted	DeepCCS 1.0 (2019)
[M+Na]+	184.29024	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties