CID 461558

Irniine

Structural Information

Molecular Formula

C₂₀H₃₃N

SMILES

CN1CCC[C@H]1CCCCCCCCCC2=CC=CC=C2

InChI

InChI=1S/C20H33N/c1-21-18-12-17-20(21)16-11-6-4-2-3-5-8-13-19-14-9-7-10-15-19/h7,9-10,14-15,20H,2-6,8,11-13,16-18H2,1H3/t20-/m1/s1

InChIKey

MNVHQKNDNJJRIX-HXUWFJFHSA-N

Compound name

(2R)-1-methyl-2-(9-phenylnonyl)pyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 287.2613 Da
Monoisotopic Mass: 6.7
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]+	288.26858	176.3
[M+Na]+	310.25052	179.1
[M-H]-	286.25402	179.5
[M+NH4]+	305.29512	192.2
[M+K]+	326.22446	174.2
[M+H-H2O]+	270.25856	167.3
[M+HCOO]-	332.25950	195.2
[M+CH3COO]-	346.27515	204.5
[M+Na-2H]-	308.23597	175.7
[M]+	287.26075	176.2
[M]-	287.26185	176.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.