Metabolite TRV0109662

Name

TRV0109662

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

TEG0D9299T

CAS number

Not Available

Weight

Average: 260.381
Monoisotopic: 260.188863401

Chemical Formula

C₁₆H₂₄N₂O

InChI Key

IJVNQJHHXLTQFV-OAHLLOKOSA-N

InChI

InChI=1S/C16H24N2O/c17-10-8-15(14-5-1-4-11-18-14)9-12-19-16(13-15)6-2-3-7-16/h1,4-5,11H,2-3,6-10,12-13,17H2/t15-/m1/s1

IUPAC Name

2-[(9R)-9-(pyridin-2-yl)-6-oxaspiro[4.5]decan-9-yl]ethan-1-amine

SMILES

NCC[C@]1(CCOC2(CCCC2)C1)C1=NC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0190000000-dd7ca3def05faef9c1c2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-3790000000-28870aafb7039c8aa4bd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-0271430ea4cee3be4f35
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-7e4ffe102055b784a4ab
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00l7-5970000000-d0874fcbccc642d5b325
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014r-0490000000-2e78c3603cc0afbaf42e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	159.46214	predicted	DeepCCS 1.0 (2019)
[M+H]+	161.82014	predicted	DeepCCS 1.0 (2019)
[M+Na]+	167.91328	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties