CID 439351

3-dehydroquinic acid

Structural Information

Molecular Formula
C7H10O6
SMILES
C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)O)O)O)O
InChI
InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1
InChIKey
WVMWZWGZRAXUBK-SYTVJDICSA-N
Compound name
(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

65
References

1266
Patents

190.04774 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.05502 135.6
[M+Na]+ 213.03696 142.7
[M-H]- 189.04046 134.1
[M+NH4]+ 208.08156 154.4
[M+K]+ 229.01090 141.3
[M+H-H2O]+ 173.04500 132.4
[M+HCOO]- 235.04594 150.9
[M+CH3COO]- 249.06159 171.7
[M+Na-2H]- 211.02241 138.3
[M]+ 190.04719 131.4
[M]- 190.04829 131.4
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

No patent data available for this compound.