CID 24995

Armentomycin

Structural Information

Molecular Formula

C₄H₇Cl₂NO₂

SMILES

C([C@@H](C(=O)O)N)C(Cl)Cl

InChI

InChI=1S/C4H7Cl2NO2/c5-3(6)1-2(7)4(8)9/h2-3H,1,7H2,(H,8,9)/t2-/m0/s1

InChIKey

DGJTWBMINQYSMS-REOHCLBHSA-N

Compound name

(2S)-2-amino-4,4-dichlorobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 53
Patents: 170.98538 Da
Monoisotopic Mass: -1.7
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]+	171.99266	130.0
[M+Na]+	193.97460	139.2
[M+NH4]+	189.01920	137.2
[M+K]+	209.94854	135.6
[M-H]-	169.97810	128.2
[M+Na-2H]-	191.96005	132.4
[M]+	170.98483	130.9
[M]-	170.98593	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe