CID 37708

Dtxsid30958368

Structural Information

Molecular Formula

C₁₃H₁₅NO₆

SMILES

C1=CC(=C(C=C1CC(C(=O)O)N)CC(=O)O)CC(=O)O

InChI

InChI=1S/C13H15NO6/c14-10(13(19)20)4-7-1-2-8(5-11(15)16)9(3-7)6-12(17)18/h1-3,10H,4-6,14H2,(H,15,16)(H,17,18)(H,19,20)

InChIKey

NKFMNXWFVKKPIJ-UHFFFAOYSA-N

Compound name

2-amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 281.08994 Da
Monoisotopic Mass: -2.5
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]+	282.097216	161.6
[M+Na]+	304.079158	166.1
[M-H]-	280.082664	160.5
[M+NH4]+	299.123763	174.2
[M+K]+	320.053098	164.3
[M+H-H2O]+	264.087200	155.1
[M+HCOO]-	326.088141	178.4
[M+CH3COO]-	340.103791	197.1
[M+Na-2H]-	302.064606	159.2
[M]+	281.08939142	160.2
[M]-	281.09048858	160.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.