CID 9926066

(2s,4s)-monatin

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₅

SMILES

C1=CC=C2C(=C1)C(=CN2)CC(CC(C(=O)O)N)(C(=O)O)O

InChI

InChI=1S/C14H16N2O5/c15-10(12(17)18)6-14(21,13(19)20)5-8-7-16-11-4-2-1-3-9(8)11/h1-4,7,10,16,21H,5-6,15H2,(H,17,18)(H,19,20)

InChIKey

RMLYXMMBIZLGAQ-UHFFFAOYSA-N

Compound name

4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9436
Patents: 292.10593 Da
Monoisotopic Mass: -2.2
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]+	293.11321	164.6
[M+Na]+	315.09515	169.7
[M-H]-	291.09865	162.3
[M+NH4]+	310.13975	177.7
[M+K]+	331.06909	166.3
[M+H-H2O]+	275.10319	158.8
[M+HCOO]-	337.10413	179.3
[M+CH3COO]-	351.11978	194.4
[M+Na-2H]-	313.08060	166.7
[M]+	292.10538	162.4
[M]-	292.10648	162.4

Literature stripe

literature stripe

Patent stripe

patents stripe