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

1280
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

literature stripe

Patent stripe

patents stripe