CID 439773

3-dehydrocarnitine

Structural Information

Molecular Formula

C₇H₁₄NO₃

SMILES

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

InChI

InChI=1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3/p+1

InChIKey

YNOWULSFLVIUDH-UHFFFAOYSA-O

Compound name

(3-carboxy-2-oxopropyl)-trimethylazanium

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 6
References: 359
Patents: 160.09737 Da
Monoisotopic Mass: -0.3
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]+	161.10465	130.2
[M+Na]+	183.08659	136.7
[M-H]-	159.09009	131.0
[M+NH4]+	178.13119	150.7
[M+K]+	199.06053	132.0
[M+H-H2O]+	143.09463	128.9
[M+HCOO]-	205.09557	152.0
[M+CH3COO]-	219.11122	173.8
[M+Na-2H]-	181.07204	138.0
[M]+	160.09682	130.4
[M]-	160.09792	130.4

Literature stripe

literature stripe

Patent stripe

patents stripe