CID 22842356

Feruloyl glucose

Structural Information

Molecular Formula
C16H20O9
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)C(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
InChI
InChI=1S/C16H20O9/c1-25-12-6-8(2-4-9(12)18)3-5-10(19)13(21)15(23)16(24)14(22)11(20)7-17/h2-6,11,14-18,20,22-24H,7H2,1H3/b5-3+/t11-,14-,15+,16+/m1/s1
InChIKey
FWHJRKHBZLMKQW-DZLOKQDQSA-N
Compound name
(E,5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3-methoxyphenyl)non-1-ene-3,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

356.11072 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.117996 177.7
[M+Na]+ 379.099938 179.3
[M-H]- 355.103444 172.4
[M+NH4]+ 374.144543 185.2
[M+K]+ 395.073878 178.5
[M+H-H2O]+ 339.107980 171.3
[M+HCOO]- 401.108921 187.2
[M+CH3COO]- 415.124571 203.4
[M+Na-2H]- 377.085386 171.2
[M]+ 356.11017142 176.7
[M]- 356.11126858 176.7
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