CID 161506

Putreanine

Structural Information

Molecular Formula

C₇H₁₆N₂O₂

SMILES

C(CCNCCC(=O)O)CN

InChI

InChI=1S/C7H16N2O2/c8-4-1-2-5-9-6-3-7(10)11/h9H,1-6,8H2,(H,10,11)

InChIKey

BTSHXVLJDRJCMM-UHFFFAOYSA-N

Compound name

3-(4-aminobutylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 40
Patents: 160.12119 Da
Monoisotopic Mass: -3.2
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]+	161.128466	136.9
[M+Na]+	183.110408	141.4
[M-H]-	159.113914	134.8
[M+NH4]+	178.155013	155.9
[M+K]+	199.084348	140.3
[M+H-H2O]+	143.118450	131.1
[M+HCOO]-	205.119391	159.8
[M+CH3COO]-	219.135041	180.7
[M+Na-2H]-	181.095856	140.8
[M]+	160.12064142	135.4
[M]-	160.12173858	135.4

Literature stripe

literature stripe

Patent stripe

patents stripe