CID 182230

Aceglutamide

Structural Information

Molecular Formula

C₇H₁₂N₂O₄

SMILES

CC(=O)N[C@@H](CCC(=O)N)C(=O)O

InChI

InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1

InChIKey

KSMRODHGGIIXDV-YFKPBYRVSA-N

Compound name

(2S)-2-acetamido-5-amino-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 43
References: 2914
Patents: 188.07971 Da
Monoisotopic Mass: -1.4
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]+	189.086986	141.2
[M+Na]+	211.068928	145.6
[M-H]-	187.072434	139.4
[M+NH4]+	206.113533	158.7
[M+K]+	227.042868	145.9
[M+H-H2O]+	171.076970	135.4
[M+HCOO]-	233.077911	162.0
[M+CH3COO]-	247.093561	185.4
[M+Na-2H]-	209.054376	141.4
[M]+	188.07916142	139.1
[M]-	188.08025858	139.1

Literature stripe

literature stripe

Patent stripe

patents stripe