CID 72622

Duazomycin

Structural Information

Molecular Formula

C₈H₁₁N₃O₄

SMILES

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

InChI

InChI=1S/C8H11N3O4/c1-5(12)11-7(8(14)15)3-2-6(13)4-10-9/h4,7H,2-3H2,1H3,(H,11,12)(H,14,15)/t7-/m0/s1

InChIKey

WBSWOKCKZUNHQV-ZETCQYMHSA-N

Compound name

(2S)-2-acetamido-6-diazo-5-oxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 10214
Patents: 213.07495 Da
Monoisotopic Mass: -1.6
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]+	214.08223	144.9
[M+Na]+	236.06417	149.1
[M-H]-	212.06767	144.9
[M+NH4]+	231.10877	161.7
[M+K]+	252.03811	144.2
[M+H-H2O]+	196.07221	143.5
[M+HCOO]-	258.07315	169.5
[M+CH3COO]-	272.08880	184.8
[M+Na-2H]-	234.04962	148.7
[M]+	213.07440	141.7
[M]-	213.07550	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe