CID 5462188

Cis-5-carboxymethyl-2-oxohex-3-ene-1,6-dioate

Structural Information

Molecular Formula

C₈H₈O₇

SMILES

C(C(/C=C/C(=O)C(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/b2-1+

InChIKey

WHGVLEMQINVDLH-OWOJBTEDSA-N

Compound name

(E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 38
Patents: 216.02701 Da
Monoisotopic Mass: -0.9
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]+	217.03429	141.4
[M+Na]+	239.01623	146.5
[M-H]-	215.01973	137.4
[M+NH4]+	234.06083	156.9
[M+K]+	254.99017	146.1
[M+H-H2O]+	199.02427	136.7
[M+HCOO]-	261.02521	157.7
[M+CH3COO]-	275.04086	179.7
[M+Na-2H]-	237.00168	140.1
[M]+	216.02646	141.1
[M]-	216.02756	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe