CID 4474580

Nopalinic acid

Structural Information

Molecular Formula

C₁₀H₁₈N₂O₆

SMILES

C(CC(C(=O)O)NC(CCC(=O)O)C(=O)O)CN

InChI

InChI=1S/C10H18N2O6/c11-5-1-2-6(9(15)16)12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18)

InChIKey

UXZAXFPFSQRZOZ-UHFFFAOYSA-N

Compound name

2-[(4-amino-1-carboxybutyl)amino]pentanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 262.1165 Da
Monoisotopic Mass: -5.9
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]+	263.12378	159.7
[M+Na]+	285.10572	161.4
[M+NH4]+	280.15032	161.0
[M+K]+	301.07966	162.6
[M-H]-	261.10922	153.6
[M+Na-2H]-	283.09117	155.9
[M]+	262.11595	157.0
[M]-	262.11705	157.0

Literature stripe

literature stripe

Patent stripe

patents stripe