CID 18218211

Schembl5970410

Structural Information

Molecular Formula

C₈H₁₅N₃O₅

SMILES

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

InChI

InChI=1S/C8H15N3O5/c9-4(1-2-6(10)13)7(14)11-5(3-12)8(15)16/h4-5,12H,1-3,9H2,(H2,10,13)(H,11,14)(H,15,16)

InChIKey

UKKNTTCNGZLJEX-UHFFFAOYSA-N

Compound name

2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 233.10117 Da
Monoisotopic Mass: -5.5
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]+	234.108446	152.1
[M+Na]+	256.090388	154.4
[M-H]-	232.093894	148.2
[M+NH4]+	251.134993	166.1
[M+K]+	272.064328	154.8
[M+H-H2O]+	216.098430	145.4
[M+HCOO]-	278.099371	170.6
[M+CH3COO]-	292.115021	194.6
[M+Na-2H]-	254.075836	149.3
[M]+	233.10062142	147.4
[M]-	233.10171858	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe