CID 53462251

Beta-d-xylopyranose, 1-(3,4-dihydroxybenzoate)

Structural Information

Molecular Formula
C12H14O8
SMILES
C1C(C(C(C(O1)OC(=O)C2=CC(=C(C=C2)O)O)O)O)O
InChI
InChI=1S/C12H14O8/c13-6-2-1-5(3-7(6)14)11(18)20-12-10(17)9(16)8(15)4-19-12/h1-3,8-10,12-17H,4H2
InChIKey
VWQASRWQZBVNEI-UHFFFAOYSA-N
Compound name
(3,4,5-trihydroxyoxan-2-yl) 3,4-dihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

286.06888 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.07616 159.0
[M+Na]+ 309.05810 164.9
[M-H]- 285.06160 160.2
[M+NH4]+ 304.10270 169.9
[M+K]+ 325.03204 164.1
[M+H-H2O]+ 269.06614 152.6
[M+HCOO]- 331.06708 171.8
[M+CH3COO]- 345.08273 189.3
[M+Na-2H]- 307.04355 159.6
[M]+ 286.06833 157.0
[M]- 286.06943 157.0
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