CID 105372

Ns00120170

Structural Information

Molecular Formula

C₁₀H₁₆N₂O₈

SMILES

COC(=O)N(CCN(CC(=O)O)C(=O)OC)CC(=O)O

InChI

InChI=1S/C10H16N2O8/c1-19-9(17)11(5-7(13)14)3-4-12(6-8(15)16)10(18)20-2/h3-6H2,1-2H3,(H,13,14)(H,15,16)

InChIKey

APHGZMQEAHAYFM-UHFFFAOYSA-N

Compound name

2-[2-[carboxymethyl(methoxycarbonyl)amino]ethyl-methoxycarbonylamino]acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 3
Patents: 292.09067 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]+	293.097946	160.7
[M+Na]+	315.079888	163.9
[M-H]-	291.083394	160.5
[M+NH4]+	310.124493	191.4
[M+K]+	331.053828	167.8
[M+H-H2O]+	275.087930	153.8
[M+HCOO]-	337.088871	185.3
[M+CH3COO]-	351.104521	205.3
[M+Na-2H]-	313.065336	159.6
[M]+	292.09012142	166.4
[M]-	292.09121858	166.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.