CID 54675766

4-carboxy-2-hydroxy-cis,cis-muconate(3-)

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
2
Annotation Hits

0
References

35
Patents

202.01135 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.01863 141.3
[M+Na]+ 225.00057 145.6
[M+NH4]+ 220.04517 142.9
[M+K]+ 240.97451 147.1
[M-H]- 201.00407 133.5
[M+Na-2H]- 222.98602 137.9
[M]+ 202.01080 138.6
[M]- 202.01190 138.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe