CID 440655

Melibiitol

Structural Information

Molecular Formula
C12H24O11
SMILES
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
InChI
InChI=1S/C12H24O11/c13-1-4(14)7(16)8(17)5(15)2-22-3-6-9(18)10(19)11(20)12(21)23-6/h4-21H,1-3H2/t4-,5+,6-,7-,8-,9+,10+,11-,12+/m1/s1
InChIKey
PYZZIILDSAJNLZ-QZNPSGCDSA-N
Compound name
(2R,3R,4R,5S)-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]hexane-1,2,3,4,5-pentol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

45
Patents

344.13187 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.13915 174.1
[M+Na]+ 367.12109 174.7
[M+NH4]+ 362.16569 173.1
[M+K]+ 383.09503 179.9
[M-H]- 343.12459 166.9
[M+Na-2H]- 365.10654 166.3
[M]+ 344.13132 170.8
[M]- 344.13242 170.8
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