CID 916

N1-acetylspermine

Structural Information

Molecular Formula

C₁₂H₂₈N₄O

SMILES

CC(=O)NCCCNCCCCNCCCN

InChI

InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)

InChIKey

GUNURVWAJRRUAV-UHFFFAOYSA-N

Compound name

N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 52
References: 580
Patents: 244.22632 Da
Monoisotopic Mass: -0.8
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]+	245.233596	161.1
[M+Na]+	267.215538	162.3
[M-H]-	243.219044	159.5
[M+NH4]+	262.260143	176.8
[M+K]+	283.189478	160.6
[M+H-H2O]+	227.223580	153.2
[M+HCOO]-	289.224521	185.6
[M+CH3COO]-	303.240171	206.1
[M+Na-2H]-	265.200986	163.6
[M]+	244.22577142	160.2
[M]-	244.22686858	160.2

Literature stripe

literature stripe

Patent stripe

patents stripe