CID 91309592

Protocatechuic acid 4-glucoside

Structural Information

Molecular Formula
C13H16O9
SMILES
C1=CC(=C(C=C1C(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-7-2-1-5(12(19)20)3-6(7)15/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1
InChIKey
HFFREILXLCWCQH-BZNQNGANSA-N
Compound name
3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

316.07944 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.086716 166.0
[M+Na]+ 339.068658 171.4
[M-H]- 315.072164 165.8
[M+NH4]+ 334.113263 174.9
[M+K]+ 355.042598 170.5
[M+H-H2O]+ 299.076700 159.4
[M+HCOO]- 361.077641 177.0
[M+CH3COO]- 375.093291 195.1
[M+Na-2H]- 337.054106 165.1
[M]+ 316.07889142 164.4
[M]- 316.07998858 164.4
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.