CID 3072676

143673-89-6

Structural Information

Molecular Formula

C₁₃H₂₂N₂O₆

SMILES

C(CCCC(=O)NCC(=O)O)CCCC(=O)NCC(=O)O

InChI

InChI=1S/C13H22N2O6/c16-10(14-8-12(18)19)6-4-2-1-3-5-7-11(17)15-9-13(20)21/h1-9H2,(H,14,16)(H,15,17)(H,18,19)(H,20,21)

InChIKey

BTNOMERAILJNMK-UHFFFAOYSA-N

Compound name

2-[[9-(carboxymethylamino)-9-oxononanoyl]amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 585
Patents: 302.1478 Da
Monoisotopic Mass: 0.3
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]+	303.155076	170.8
[M+Na]+	325.137018	172.4
[M-H]-	301.140524	167.0
[M+NH4]+	320.181623	183.1
[M+K]+	341.110958	171.5
[M+H-H2O]+	285.145060	163.8
[M+HCOO]-	347.146001	189.5
[M+CH3COO]-	361.161651	204.5
[M+Na-2H]-	323.122466	169.0
[M]+	302.14725142	172.2
[M]-	302.14834858	172.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe