CID 480258

Chembl54758

Structural Information

Molecular Formula

C₁₂H₂₀N₂O₄

SMILES

CCCO[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O

InChI

InChI=1S/C12H20N2O4/c1-3-4-18-10-6-8(12(16)17)5-9(13)11(10)14-7(2)15/h6,9-11H,3-5,13H2,1-2H3,(H,14,15)(H,16,17)/t9-,10+,11+/m0/s1

InChIKey

UNJFVQQPDOQFDW-HBNTYKKESA-N

Compound name

(3R,4R,5S)-4-acetamido-5-amino-3-propoxycyclohexene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1
Patents: 256.1423 Da
Monoisotopic Mass: -2.8
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]+	257.14958	158.8
[M+Na]+	279.13152	163.3
[M-H]-	255.13502	160.2
[M+NH4]+	274.17612	174.3
[M+K]+	295.10546	162.0
[M+H-H2O]+	239.13956	152.3
[M+HCOO]-	301.14050	178.5
[M+CH3COO]-	315.15615	199.6
[M+Na-2H]-	277.11697	158.0
[M]+	256.14175	156.6
[M]-	256.14285	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe