CID 9896047

Fagopyritol b3

Structural Information

Molecular Formula
C24H42O21
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)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)OC4[C@H]([C@@H](C([C@H]([C@@H]4O)O)O)O)O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C24H42O21/c25-1-4-7(26)10(29)18(37)22(42-4)40-2-5-8(27)11(30)19(38)23(43-5)41-3-6-9(28)12(31)20(39)24(44-6)45-21-16(35)14(33)13(32)15(34)17(21)36/h4-39H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12+,13?,14-,15-,16+,17+,18-,19-,20-,21?,22+,23+,24-/m1/s1
InChIKey
XCUQINBMYSWRHJ-FHDDMTLJSA-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-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

29
Patents

666.22186 Da
Monoisotopic Mass

-9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.229136 231.7
[M+Na]+ 689.211078 231.0
[M-H]- 665.214584 224.3
[M+NH4]+ 684.255683 230.7
[M+K]+ 705.185018 232.4
[M+H-H2O]+ 649.219120 228.1
[M+HCOO]- 711.220061 232.7
[M+CH3COO]- 725.235711 236.9
[M+Na-2H]- 687.196526 257.8
[M]+ 666.22131142 225.6
[M]- 666.22240858 225.6
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