CID 49844484

Isoferulic acid 3-o-glucuronide

Structural Information

Molecular Formula
C16H18O10
SMILES
COC1=C(C=C(C=C1)/C=C/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/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1
InChIKey
SHJZLGVIOYFHCB-MBAOVNHDSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

370.09 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.09728 180.3
[M+Na]+ 393.07922 187.3
[M+NH4]+ 388.12382 181.5
[M+K]+ 409.05316 187.8
[M-H]- 369.08272 178.5
[M+Na-2H]- 391.06467 178.5
[M]+ 370.08945 179.9
[M]- 370.09055 179.9
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.