CID 7099087

Pinpollitol

Structural Information

Molecular Formula
C8H16O6
SMILES
COC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OC)O)O
InChI
InChI=1S/C8H16O6/c1-13-7-3(9)5(11)8(14-2)6(12)4(7)10/h3-12H,1-2H3/t3-,4-,5-,6+,7?,8?/m1/s1
InChIKey
DYQWYDODKPTUPA-YNJOCIMMSA-N
Compound name
(1R,2R,4S,5R)-3,6-dimethoxycyclohexane-1,2,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

119
Patents

208.09468 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.101956 142.3
[M+Na]+ 231.083898 149.4
[M-H]- 207.087404 140.9
[M+NH4]+ 226.128503 159.2
[M+K]+ 247.057838 148.3
[M+H-H2O]+ 191.091940 137.9
[M+HCOO]- 253.092881 157.8
[M+CH3COO]- 267.108531 178.6
[M+Na-2H]- 229.069346 142.9
[M]+ 208.09413142 140.8
[M]- 208.09522858 140.8
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