CID 9957786

Fagopyritol b2

Structural Information

Molecular Formula
C18H32O16
SMILES
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC3[C@H]([C@@H](C([C@H]([C@@H]3O)O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C18H32O16/c19-1-3-5(20)7(22)14(29)17(32-3)31-2-4-6(21)8(23)15(30)18(33-4)34-16-12(27)10(25)9(24)11(26)13(16)28/h3-30H,1-2H2/t3-,4-,5+,6+,7+,8+,9?,10-,11-,12+,13+,14-,15-,16?,17+,18-/m1/s1
InChIKey
MWNCPUNLDATDBW-CFOWMNCWSA-N
Compound name
(1S,2R,4R,5S)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

28
Patents

504.16904 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.17632 209.6
[M+Na]+ 527.15826 209.1
[M+NH4]+ 522.20286 208.6
[M+K]+ 543.13220 214.2
[M-H]- 503.16176 201.0
[M+Na-2H]- 525.14371 226.7
[M]+ 504.16849 206.3
[M]- 504.16959 206.3
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