CID 439756

O-acetylcarnitinium

Structural Information

Molecular Formula

C₉H₁₈NO₄

SMILES

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

InChI

InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1

InChIKey

RDHQFKQIGNGIED-MRVPVSSYSA-O

Compound name

[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 1694
References: 13613
Patents: 204.12358 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]+	205.13086	142.3
[M+Na]+	227.11280	147.8
[M-H]-	203.11630	142.9
[M+NH4]+	222.15740	161.1
[M+K]+	243.08674	143.5
[M+H-H2O]+	187.12084	140.5
[M+HCOO]-	249.12178	162.7
[M+CH3COO]-	263.13743	182.0
[M+Na-2H]-	225.09825	148.0
[M]+	204.12303	143.9
[M]-	204.12413	143.9

Literature stripe

literature stripe

Patent stripe

patents stripe