CID 18218184

Nf dipeptide

Structural Information

Molecular Formula

C₁₃H₁₇N₃O₄

SMILES

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

InChI

InChI=1S/C13H17N3O4/c14-9(7-11(15)17)12(18)16-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H2,15,17)(H,16,18)(H,19,20)

InChIKey

OMSMPWHEGLNQOD-UHFFFAOYSA-N

Compound name

2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 279.12192 Da
Monoisotopic Mass: -4.0
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]+	280.12920	164.9
[M+Na]+	302.11114	166.7
[M-H]-	278.11464	165.4
[M+NH4]+	297.15574	177.6
[M+K]+	318.08508	165.8
[M+H-H2O]+	262.11918	157.1
[M+HCOO]-	324.12012	184.8
[M+CH3COO]-	338.13577	205.1
[M+Na-2H]-	300.09659	163.1
[M]+	279.12137	160.3
[M]-	279.12247	160.3

Literature stripe

literature stripe

Patent stripe

patents stripe