CID 18218187

Asparaginyltryptophan

Structural Information

Molecular Formula

C₁₅H₁₈N₄O₄

SMILES

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

InChI

InChI=1S/C15H18N4O4/c16-10(6-13(17)20)14(21)19-12(15(22)23)5-8-7-18-11-4-2-1-3-9(8)11/h1-4,7,10,12,18H,5-6,16H2,(H2,17,20)(H,19,21)(H,22,23)

InChIKey

RGGVDKVXLBOLNS-UHFFFAOYSA-N

Compound name

2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1334
Patents: 318.1328 Da
Monoisotopic Mass: -3.7
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]+	319.140076	171.8
[M+Na]+	341.122018	175.0
[M-H]-	317.125524	171.5
[M+NH4]+	336.166623	184.0
[M+K]+	357.095958	172.5
[M+H-H2O]+	301.130060	164.1
[M+HCOO]-	363.131001	190.3
[M+CH3COO]-	377.146651	210.2
[M+Na-2H]-	339.107466	170.9
[M]+	318.13225142	168.2
[M]-	318.13334858	168.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe