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

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 138.1
[M+Na]+ 225.00057 143.3
[M-H]- 201.00407 132.8
[M+NH4]+ 220.04517 153.5
[M+K]+ 240.97451 142.3
[M+H-H2O]+ 185.00861 133.7
[M+HCOO]- 247.00955 153.2
[M+CH3COO]- 261.02520 173.9
[M+Na-2H]- 222.98602 136.6
[M]+ 202.01080 135.4
[M]- 202.01190 135.4
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