CID 91405

Anisotropine

Structural Information

Molecular Formula

C₁₆H₂₉NO₂

SMILES

CCCC(CCC)C(=O)OC1C[C@H]2CC[C@@H](C1)N2C

InChI

InChI=1S/C16H29NO2/c1-4-6-12(7-5-2)16(18)19-15-10-13-8-9-14(11-15)17(13)3/h12-15H,4-11H2,1-3H3/t13-,14+,15?

InChIKey

VLSNGHXZFCXIFJ-YIONKMFJSA-N

Compound name

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-propylpentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 267.21982 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	268.227096	170.2
[M+Na]+	290.209038	173.7
[M-H]-	266.212544	170.1
[M+NH4]+	285.253643	188.9
[M+K]+	306.182978	171.4
[M+H-H2O]+	250.217080	163.8
[M+HCOO]-	312.218021	184.2
[M+CH3COO]-	326.233671	201.6
[M+Na-2H]-	288.194486	168.4
[M]+	267.21927142	170.3
[M]-	267.22036858	170.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.