CID 457567

N-(4-amino-5,6,7,8-tetrahydronaphth-1-yl)aminolupinane trihydrochloride

Structural Information

Molecular Formula

C₂₀H₃₁N₃

SMILES

C1CCN2CCC[C@H]([C@H]2C1)CNC3=C4CCCCC4=C(C=C3)N

InChI

InChI=1S/C20H31N3/c21-18-10-11-19(17-8-2-1-7-16(17)18)22-14-15-6-5-13-23-12-4-3-9-20(15)23/h10-11,15,20,22H,1-9,12-14,21H2/t15-,20+/m0/s1

InChIKey

RASGQLRPVUAAFV-MGPUTAFESA-N

Compound name

4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalene-1,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 313.2518 Da
Monoisotopic Mass: 4.3
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]+	314.259076	174.1
[M+Na]+	336.241018	174.7
[M-H]-	312.244524	177.6
[M+NH4]+	331.285623	187.7
[M+K]+	352.214958	168.7
[M+H-H2O]+	296.249060	164.1
[M+HCOO]-	358.250001	185.8
[M+CH3COO]-	372.265651	181.0
[M+Na-2H]-	334.226466	176.0
[M]+	313.25125142	161.9
[M]-	313.25234858	161.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.