CID 486717

(3r,4r)-bis(3,4,5-trihydroxy-benzoyloxy)-tetrahydrofuran

Structural Information

Molecular Formula
C18H16O11
SMILES
C1[C@@H]([C@H](CO1)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O
InChI
InChI=1S/C18H16O11/c19-9-1-7(2-10(20)15(9)23)17(25)28-13-5-27-6-14(13)29-18(26)8-3-11(21)16(24)12(22)4-8/h1-4,13-14,19-24H,5-6H2/t13-,14-/m0/s1
InChIKey
AIXSEDFPWQOUDO-KBPBESRZSA-N
Compound name
[(3S,4S)-4-(3,4,5-trihydroxybenzoyl)oxyoxolan-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.06927 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.07655 184.4
[M+Na]+ 431.05849 189.4
[M-H]- 407.06199 188.2
[M+NH4]+ 426.10309 190.8
[M+K]+ 447.03243 189.6
[M+H-H2O]+ 391.06653 177.4
[M+HCOO]- 453.06747 196.6
[M+CH3COO]- 467.08312 211.6
[M+Na-2H]- 429.04394 181.1
[M]+ 408.06872 186.0
[M]- 408.06982 186.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.