CID 54454045

Acetyl citrate

Structural Information

Molecular Formula

C₈H₁₀O₈

SMILES

CC(=O)OC(=O)CC(CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C8H10O8/c1-4(9)16-6(12)3-8(15,7(13)14)2-5(10)11/h15H,2-3H2,1H3,(H,10,11)(H,13,14)

InChIKey

WWXUGNUFCNYMFK-UHFFFAOYSA-N

Compound name

2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 5317
Patents: 234.03757 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]+	235.044846	143.7
[M+Na]+	257.026788	149.0
[M-H]-	233.030294	139.8
[M+NH4]+	252.071393	158.7
[M+K]+	273.000728	149.9
[M+H-H2O]+	217.034830	139.4
[M+HCOO]-	279.035771	159.5
[M+CH3COO]-	293.051421	181.4
[M+Na-2H]-	255.012236	144.9
[M]+	234.03702142	145.6
[M]-	234.03811858	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe