CID 91857236

3-o-beta-d-glucosyl-beta-d-glucuronoside

Structural Information

Molecular Formula
C12H20O12
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)C(=O)O)O)O)O)O)O
InChI
InChI=1S/C12H20O12/c13-1-2-3(14)4(15)5(16)12(22-2)24-8-6(17)9(10(19)20)23-11(21)7(8)18/h2-9,11-18,21H,1H2,(H,19,20)/t2-,3-,4+,5-,6+,7-,8+,9+,11-,12+/m1/s1
InChIKey
CRWRMHLBFCWZAT-POYGQXOOSA-N
Compound name
(2S,3S,4S,5R,6R)-3,5,6-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

356.0955 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.10278 174.7
[M+Na]+ 379.08472 178.3
[M+NH4]+ 374.12932 174.6
[M+K]+ 395.05866 182.4
[M-H]- 355.08822 172.0
[M+Na-2H]- 377.07017 168.3
[M]+ 356.09495 173.3
[M]- 356.09605 173.3
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