CID 6508

Quinate

Structural Information

Molecular Formula
C7H12O6
SMILES
C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O
InChI
InChI=1S/C7H12O6/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-,4-,5?,7?/m1/s1
InChIKey
AAWZDTNXLSGCEK-LNVDRNJUSA-N
Compound name
trans-(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1189
References

28167
Patents

192.06339 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.070666 138.1
[M+Na]+ 215.052608 144.5
[M-H]- 191.056114 135.2
[M+NH4]+ 210.097213 156.2
[M+K]+ 231.026548 142.8
[M+H-H2O]+ 175.060650 135.0
[M+HCOO]- 237.061591 151.7
[M+CH3COO]- 251.077241 170.4
[M+Na-2H]- 213.038056 140.2
[M]+ 192.06284142 132.8
[M]- 192.06393858 132.8
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