CID 127995

Valanimycin

Structural Information

Molecular Formula

C₇H₁₂N₂O₃

SMILES

CC(C)C[N+](=NC(=C)C(=O)O)[O-]

InChI

InChI=1S/C7H12N2O3/c1-5(2)4-9(12)8-6(3)7(10)11/h5H,3-4H2,1-2H3,(H,10,11)

InChIKey

DTXMRELKPKEPSO-UHFFFAOYSA-N

Compound name

1-carboxyethenylimino-(2-methylpropyl)-oxidoazanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 18
References: 28
Patents: 172.0848 Da
Monoisotopic Mass: 1.4
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]+	173.09208	136.7
[M+Na]+	195.07402	145.1
[M+NH4]+	190.11862	142.7
[M+K]+	211.04796	144.5
[M-H]-	171.07752	136.3
[M+Na-2H]-	193.05947	138.3
[M]+	172.08425	137.2
[M]-	172.08535	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe