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

30
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 206.4
[M+Na]+ 527.15826 206.6
[M-H]- 503.16176 198.1
[M+NH4]+ 522.20286 205.3
[M+K]+ 543.13220 206.5
[M+H-H2O]+ 487.16630 198.8
[M+HCOO]- 549.16724 207.9
[M+CH3COO]- 563.18289 212.7
[M+Na-2H]- 525.14371 229.9
[M]+ 504.16849 201.3
[M]- 504.16959 201.3
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