CID 72715785

3-o-beta-d-glucosyl-d-glucuronate

Structural Information

Molecular Formula
C12H20O12
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@H](C=O)O)[C@@H]([C@@H](C(=O)O)O)O)O)O)O)O
InChI
InChI=1S/C12H20O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h1,3-10,12,14-20H,2H2,(H,21,22)/t3-,4+,5+,6-,7+,8-,9+,10+,12-/m0/s1
InChIKey
FZIWWMBARQNGJH-YEOGOCOXSA-N
Compound name
(2S,3R,4S,5R)-2,3,5-trihydroxy-6-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.0955 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.10278 173.3
[M+Na]+ 379.08472 173.7
[M+NH4]+ 374.12932 171.5
[M+K]+ 395.05866 179.9
[M-H]- 355.08822 165.5
[M+Na-2H]- 377.07017 165.3
[M]+ 356.09495 169.7
[M]- 356.09605 169.7
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

No patent data available for this compound.