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 172.5
[M+Na]+ 367.06356 179.8
[M+NH4]+ 362.10816 174.3
[M+K]+ 383.03750 180.9
[M-H]- 343.06706 171.0
[M+Na-2H]- 365.04901 171.3
[M]+ 344.07379 172.3
[M]- 344.07489 172.3
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.