CID 101579718

Vanillic acid 4-o-glucuronide

Structural Information

Molecular Formula
C14H16O10
SMILES
COC1=C(C=CC(=C1)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C14H16O10/c1-22-7-4-5(12(18)19)2-3-6(7)23-14-10(17)8(15)9(16)11(24-14)13(20)21/h2-4,8-11,14-17H,1H3,(H,18,19)(H,20,21)/t8-,9-,10+,11-,14+/m0/s1
InChIKey
GRERMCGRRAMWSD-GRZGAGJTSA-N
Compound name
(2S,3S,4S,5R,6S)-6-(4-carboxy-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

344.07434 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.08162 169.8
[M+Na]+ 367.06356 174.9
[M-H]- 343.06706 170.9
[M+NH4]+ 362.10816 178.0
[M+K]+ 383.03750 175.5
[M+H-H2O]+ 327.07160 162.9
[M+HCOO]- 389.07254 181.3
[M+CH3COO]- 403.08819 203.0
[M+Na-2H]- 365.04901 168.1
[M]+ 344.07379 170.5
[M]- 344.07489 170.5
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.