CID 505932

Chembl100637

Structural Information

Molecular Formula

C₁₀H₁₅N₃O₅

SMILES

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

InChI

InChI=1S/C10H15N3O5/c1-4(14)13-7-5(11)3-6(10(16)17)18-8(7)9(15)12-2/h3,5,7-8H,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t5-,7+,8+/m0/s1

InChIKey

FUWOAWGBBOGTCF-UIISKDMLSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-amino-2-(methylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 257.10117 Da
Monoisotopic Mass: -3.8
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]+	258.108446	157.9
[M+Na]+	280.090388	162.4
[M-H]-	256.093894	160.3
[M+NH4]+	275.134993	171.4
[M+K]+	296.064328	163.0
[M+H-H2O]+	240.098430	150.9
[M+HCOO]-	302.099371	177.7
[M+CH3COO]-	316.115021	201.3
[M+Na-2H]-	278.075836	158.1
[M]+	257.10062142	154.9
[M]-	257.10171858	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.