CID 441438

L-chiro-inositol, 1-deoxy-

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+,6?/m1/s1
InChIKey
IMPKVMRTXBRHRB-RSVSWTKNSA-N
Compound name
(1R,2S,4R,5R)-cyclohexane-1,2,3,4,5-pentol
Related CIDs

2D Structure

compound 2d structure
2
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

literature stripe

Patent stripe

patents stripe