CID 54675766

4-carboxy-2-hydroxy-cis,cis-muconic acid

Structural Information

Molecular Formula

C₇H₆O₇

SMILES

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

InChI

InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2+,4-1+

InChIKey

QWLUKZXOQAQUFQ-DXLKSGPOSA-N

Compound name

(1E,3E)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 36
Patents: 202.01135 Da
Monoisotopic Mass: -0.6
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]+	203.018626	138.1
[M+Na]+	225.000568	143.3
[M-H]-	201.004074	132.8
[M+NH4]+	220.045173	153.5
[M+K]+	240.974508	142.3
[M+H-H2O]+	185.008610	133.7
[M+HCOO]-	247.009551	153.2
[M+CH3COO]-	261.025201	173.9
[M+Na-2H]-	222.986016	136.6
[M]+	202.01080142	135.4
[M]-	202.01189858	135.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe