CID 70678731

Carboxyspermidine(2+)

Structural Information

Molecular Formula

C₈H₁₉N₃O₂

SMILES

C(CCNCC[C@@H](C(=O)O)N)CN

InChI

InChI=1S/C8H19N3O2/c9-4-1-2-5-11-6-3-7(10)8(12)13/h7,11H,1-6,9-10H2,(H,12,13)/t7-/m0/s1

InChIKey

ICLFWLHIBPQMFT-ZETCQYMHSA-N

Compound name

(2S)-2-amino-4-(4-aminobutylamino)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 189.14772 Da
Monoisotopic Mass: -4.4
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]+	190.15500	145.2
[M+Na]+	212.13694	148.3
[M-H]-	188.14044	142.5
[M+NH4]+	207.18154	162.4
[M+K]+	228.11088	147.2
[M+H-H2O]+	172.14498	138.7
[M+HCOO]-	234.14592	167.2
[M+CH3COO]-	248.16157	189.3
[M+Na-2H]-	210.12239	146.5
[M]+	189.14717	141.6
[M]-	189.14827	141.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe