CID 20029687

Triallyl acetylcitrate

Structural Information

Molecular Formula

C₁₇H₂₂O₈

SMILES

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

InChI

InChI=1S/C17H22O8/c1-5-8-22-14(19)11-17(25-13(4)18,16(21)24-10-7-3)12-15(20)23-9-6-2/h5-7H,1-3,8-12H2,4H3

InChIKey

CHNHTNNNKPKJOL-UHFFFAOYSA-N

Compound name

tris(prop-2-enyl) 2-acetyloxypropane-1,2,3-tricarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 76
Patents: 354.13147 Da
Monoisotopic Mass: 1.5
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]+	355.138746	182.3
[M+Na]+	377.120688	192.8
[M-H]-	353.124194	185.6
[M+NH4]+	372.165293	194.3
[M+K]+	393.094628	181.3
[M+H-H2O]+	337.128730	171.9
[M+HCOO]-	399.129671	196.1
[M+CH3COO]-	413.145321	211.1
[M+Na-2H]-	375.106136	176.6
[M]+	354.13092142	185.9
[M]-	354.13201858	185.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe