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

39
Patents

504.16904 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.176316 206.4
[M+Na]+ 527.158258 206.6
[M-H]- 503.161764 198.1
[M+NH4]+ 522.202863 205.3
[M+K]+ 543.132198 206.5
[M+H-H2O]+ 487.166300 198.8
[M+HCOO]- 549.167241 207.9
[M+CH3COO]- 563.182891 212.7
[M+Na-2H]- 525.143706 229.9
[M]+ 504.16849142 201.3
[M]- 504.16958858 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