CID 14132344

1-o-vanilloyl-beta-d-glucose

Structural Information

Molecular Formula
C14H18O9
SMILES
COC1=C(C=CC(=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChI
InChI=1S/C14H18O9/c1-21-8-4-6(2-3-7(8)16)13(20)23-14-12(19)11(18)10(17)9(5-15)22-14/h2-4,9-12,14-19H,5H2,1H3/t9-,10-,11+,12-,14+/m1/s1
InChIKey
YROOZUQRTLHXIO-DIACKHNESA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-3-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

0
Patents

330.0951 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.10238 169.9
[M+Na]+ 353.08432 175.4
[M-H]- 329.08782 171.0
[M+NH4]+ 348.12892 179.1
[M+K]+ 369.05826 175.2
[M+H-H2O]+ 313.09236 163.0
[M+HCOO]- 375.09330 182.1
[M+CH3COO]- 389.10895 199.3
[M+Na-2H]- 351.06977 169.1
[M]+ 330.09455 170.4
[M]- 330.09565 170.4
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.