CID 111490

68630-91-1

Structural Information

Molecular Formula

C₂₀H₃₆N₃O₆

SMILES

CCCCCCCC1=[N+](CCN1CCN(CCC(=O)O)CCC(=O)O)CC(=O)O

InChI

InChI=1S/C20H35N3O6/c1-2-3-4-5-6-7-17-22(14-15-23(17)16-20(28)29)13-12-21(10-8-18(24)25)11-9-19(26)27/h2-16H2,1H3,(H2-,24,25,26,27,28,29)/p+1

InChIKey

GNVWZGDXBIMRBQ-UHFFFAOYSA-O

Compound name

3-[2-carboxyethyl-[2-[3-(carboxymethyl)-2-heptyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 414.2604 Da
Monoisotopic Mass: -1.2
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]+	415.267676	202.1
[M+Na]+	437.249618	202.5
[M-H]-	413.253124	199.0
[M+NH4]+	432.294223	209.2
[M+K]+	453.223558	194.9
[M+H-H2O]+	397.257660	196.1
[M+HCOO]-	459.258601	215.3
[M+CH3COO]-	473.274251	217.7
[M+Na-2H]-	435.235066	198.6
[M]+	414.25985142	204.8
[M]-	414.26094858	204.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.