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

2889
Patents

188.07971 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.08699 141.2
[M+Na]+ 211.06893 145.6
[M-H]- 187.07243 139.4
[M+NH4]+ 206.11353 158.7
[M+K]+ 227.04287 145.9
[M+H-H2O]+ 171.07697 135.4
[M+HCOO]- 233.07791 162.0
[M+CH3COO]- 247.09356 185.4
[M+Na-2H]- 209.05438 141.4
[M]+ 188.07916 139.1
[M]- 188.08026 139.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.