CID 109972

68298-18-0

Structural Information

Molecular Formula

C₁₆H₃₀N₂O₆

SMILES

CCCCCCCC(=O)NCCN(CCOCC(=O)O)CC(=O)O

InChI

InChI=1S/C16H30N2O6/c1-2-3-4-5-6-7-14(19)17-8-9-18(12-15(20)21)10-11-24-13-16(22)23/h2-13H2,1H3,(H,17,19)(H,20,21)(H,22,23)

InChIKey

AYVURSOEGHIHDH-UHFFFAOYSA-N

Compound name

2-[2-(carboxymethoxy)ethyl-[2-(octanoylamino)ethyl]amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1154
Patents: 346.2104 Da
Monoisotopic Mass: -0.7
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]+	347.217676	185.1
[M+Na]+	369.199618	185.4
[M-H]-	345.203124	182.1
[M+NH4]+	364.244223	203.2
[M+K]+	385.173558	185.3
[M+H-H2O]+	329.207660	177.3
[M+HCOO]-	391.208601	203.8
[M+CH3COO]-	405.224251	217.0
[M+Na-2H]-	367.185066	182.4
[M]+	346.20985142	190.4
[M]-	346.21094858	190.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe