CID 25337

Brn 1717015

Structural Information

Molecular Formula

C₈H₁₄N₄O₈

SMILES

C(CN(CCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C8H14N4O8/c13-7(14)1-3-9(11(17)18)5-6-10(12(19)20)4-2-8(15)16/h1-6H2,(H,13,14)(H,15,16)

InChIKey

GOFILDPHMQJATQ-UHFFFAOYSA-N

Compound name

3-[2-[2-carboxyethyl(nitro)amino]ethyl-nitroamino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 294.08118 Da
Monoisotopic Mass: 0.1
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]+	295.08846	169.7
[M+Na]+	317.07040	175.3
[M+NH4]+	312.11500	178.3
[M+K]+	333.04434	185.0
[M-H]-	293.07390	165.1
[M+Na-2H]-	315.05585	166.6
[M]+	294.08063	171.4
[M]-	294.08173	171.4

Literature stripe

literature stripe

Patent stripe

patents stripe