CID 125245

N-(2-carboxyethyl)spermidine

Structural Information

Molecular Formula

C₁₀H₂₃N₃O₂

SMILES

C(CCNCCC(=O)O)CNCCCN

InChI

InChI=1S/C10H23N3O2/c11-5-3-8-12-6-1-2-7-13-9-4-10(14)15/h12-13H,1-9,11H2,(H,14,15)

InChIKey

JQNGEJIUZQDHIS-UHFFFAOYSA-N

Compound name

3-[4-(3-aminopropylamino)butylamino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 217.17903 Da
Monoisotopic Mass: -3.3
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]+	218.18631	152.4
[M+Na]+	240.16825	154.8
[M-H]-	216.17175	149.7
[M+NH4]+	235.21285	168.7
[M+K]+	256.14219	153.1
[M+H-H2O]+	200.17629	145.5
[M+HCOO]-	262.17723	175.4
[M+CH3COO]-	276.19288	195.1
[M+Na-2H]-	238.15370	155.2
[M]+	217.17848	151.2
[M]-	217.17958	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe