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 171.1
[M+Na]+ 379.08472 171.6
[M-H]- 355.08822 163.7
[M+NH4]+ 374.12932 176.0
[M+K]+ 395.05866 173.9
[M+H-H2O]+ 339.09276 165.1
[M+HCOO]- 401.09370 174.9
[M+CH3COO]- 415.10935 201.2
[M+Na-2H]- 377.07017 164.8
[M]+ 356.09495 168.4
[M]- 356.09605 168.4
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.