CID 5280709

Trans,cis-5-carboxymethyl-2-hydroxymuconate semialdehyde

Structural Information

Molecular Formula
C8H8O6
SMILES
C(/C(=C/O)/C=C/C(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,9H,3H2,(H,11,12)(H,13,14)/b2-1+,5-4+
InChIKey
JCYNPXMAUUAOMA-PMRVSPHWSA-N
Compound name
(E,5Z)-5-(hydroxymethylidene)-2-oxohept-3-enedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

27
Patents

200.03209 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.03937 142.7
[M+Na]+ 223.02131 148.2
[M+NH4]+ 218.06591 145.3
[M+K]+ 238.99525 147.8
[M-H]- 199.02481 136.3
[M+Na-2H]- 221.00676 140.6
[M]+ 200.03154 140.7
[M]- 200.03264 140.7
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