CID 10954426

Mytilitol

Structural Information

Molecular Formula
C7H14O6
SMILES
CC1([C@@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O)O
InChI
InChI=1S/C7H14O6/c1-7(13)5(11)3(9)2(8)4(10)6(7)12/h2-6,8-13H,1H3/t2?,3-,4+,5+,6-,7?
InChIKey
AJGYLNFUYLRZFR-MVWKSXLKSA-N
Compound name
(2S,3R,5S,6R)-1-methylcyclohexane-1,2,3,4,5,6-hexol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

194.07904 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.086316 139.2
[M+Na]+ 217.068258 146.9
[M-H]- 193.071764 135.5
[M+NH4]+ 212.112863 157.2
[M+K]+ 233.042198 144.6
[M+H-H2O]+ 177.076300 136.7
[M+HCOO]- 239.077241 151.9
[M+CH3COO]- 253.092891 170.9
[M+Na-2H]- 215.053706 140.7
[M]+ 194.07849142 134.2
[M]- 194.07958858 134.2
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

patents stripe