CID 17156

2458-58-4

Structural Information

Molecular Formula

C₁₂H₂₀N₂O₈

SMILES

CC(C(C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O

InChI

InChI=1S/C12H20N2O8/c1-7(13(3-9(15)16)4-10(17)18)8(2)14(5-11(19)20)6-12(21)22/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)

InChIKey

VTZUAJRPOHNJEY-UHFFFAOYSA-N

Compound name

2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 84
Patents: 320.12198 Da
Monoisotopic Mass: -5.0
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]+	321.12926	169.5
[M+Na]+	343.11120	169.7
[M+NH4]+	338.15580	197.3
[M+K]+	359.08514	192.8
[M-H]-	319.11470	196.6
[M+Na-2H]-	341.09665	164.5
[M]+	320.12143	166.1
[M]-	320.12253	166.1

Literature stripe

literature stripe

Patent stripe

patents stripe