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

4578
Patents

234.03757 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.04485 146.4
[M+Na]+ 257.02679 150.5
[M+NH4]+ 252.07139 147.8
[M+K]+ 273.00073 152.8
[M-H]- 233.03029 138.5
[M+Na-2H]- 255.01224 143.6
[M]+ 234.03702 143.8
[M]- 234.03812 143.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe