CID 85190792

6-(2-carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside

Structural Information

Molecular Formula
C20H26O10
SMILES
CC1(CC(=O)C2=C(O1)C=C(C(=C2)CCC(=O)O)OC3C(C(C(C(O3)CO)O)O)O)C
InChI
InChI=1S/C20H26O10/c1-20(2)7-11(22)10-5-9(3-4-15(23)24)12(6-13(10)30-20)28-19-18(27)17(26)16(25)14(8-21)29-19/h5-6,14,16-19,21,25-27H,3-4,7-8H2,1-2H3,(H,23,24)
InChIKey
DSNULGSRJZPYOC-UHFFFAOYSA-N
Compound name
3-[2,2-dimethyl-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-chromen-6-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.1526 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.15988 195.8
[M+Na]+ 449.14182 203.5
[M+NH4]+ 444.18642 199.2
[M+K]+ 465.11576 201.1
[M-H]- 425.14532 196.6
[M+Na-2H]- 447.12727 194.1
[M]+ 426.15205 196.7
[M]- 426.15315 196.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.