CID 441437

Quercitol

Structural Information

Molecular Formula
C6H12O5
SMILES
C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O
InChI
InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4+,5+/m1/s1
InChIKey
IMPKVMRTXBRHRB-MBMOQRBOSA-N
Compound name
(1R,2S,4S,5R)-cyclohexane-1,2,3,4,5-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

1030
Patents

164.06847 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.075746 132.5
[M+Na]+ 187.057688 139.4
[M-H]- 163.061194 129.8
[M+NH4]+ 182.102293 150.2
[M+K]+ 203.031628 137.1
[M+H-H2O]+ 147.065730 128.7
[M+HCOO]- 209.066671 147.0
[M+CH3COO]- 223.082321 166.6
[M+Na-2H]- 185.043136 134.1
[M]+ 164.06792142 126.6
[M]- 164.06901858 126.6
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.