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

15
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

patents stripe