CID 60826

Beph-3

Structural Information

Molecular Formula

C₁₇H₄₀N₄

SMILES

CCNCCCNCCCCCCCNCCCNCC

InChI

InChI=1S/C17H40N4/c1-3-18-14-10-16-20-12-8-6-5-7-9-13-21-17-11-15-19-4-2/h18-21H,3-17H2,1-2H3

InChIKey

WIOJAQYPAPCEMC-UHFFFAOYSA-N

Compound name

N,N'-bis[3-(ethylamino)propyl]heptane-1,7-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 68
Patents: 300.3253 Da
Monoisotopic Mass: 1.9
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]+	301.33258	178.8
[M+Na]+	323.31452	177.8
[M-H]-	299.31802	176.7
[M+NH4]+	318.35912	192.7
[M+K]+	339.28846	174.9
[M+H-H2O]+	283.32256	170.1
[M+HCOO]-	345.32350	202.9
[M+CH3COO]-	359.33915	220.3
[M+Na-2H]-	321.29997	181.3
[M]+	300.32475	180.9
[M]-	300.32585	180.9

Literature stripe

literature stripe

Patent stripe

patents stripe