CID 6508

Quinic acid

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
(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1181
References

27256
Patents

192.06339 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.07067 138.1
[M+Na]+ 215.05261 144.9
[M+NH4]+ 210.09721 144.1
[M+K]+ 231.02655 142.4
[M-H]- 191.05611 134.8
[M+Na-2H]- 213.03806 139.4
[M]+ 192.06284 137.6
[M]- 192.06394 137.6
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