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

26
Patents

666.22186 Da
Monoisotopic Mass

-9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.22914 231.7
[M+Na]+ 689.21108 231.0
[M-H]- 665.21458 224.3
[M+NH4]+ 684.25568 230.7
[M+K]+ 705.18502 232.4
[M+H-H2O]+ 649.21912 228.1
[M+HCOO]- 711.22006 232.7
[M+CH3COO]- 725.23571 236.9
[M+Na-2H]- 687.19653 257.8
[M]+ 666.22131 225.6
[M]- 666.22241 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