CID 14728861

[(2s,3r,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate

Structural Information

Molecular Formula
C23H22O12
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)OC(=O)C
InChI
InChI=1S/C23H22O12/c1-8-20(33-9(2)24)18(30)19(31)23(32-8)35-22-17(29)16-14(28)6-11(25)7-15(16)34-21(22)10-3-4-12(26)13(27)5-10/h3-8,18-20,23,25-28,30-31H,1-2H3/t8-,18-,19+,20-,23-/m0/s1
InChIKey
PULIAKAXXDVGQY-DUCLCJKQSA-N
Compound name
[(2S,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.1111 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.11838 210.9
[M+Na]+ 513.10032 217.3
[M-H]- 489.10382 216.5
[M+NH4]+ 508.14492 212.3
[M+K]+ 529.07426 219.0
[M+H-H2O]+ 473.10836 201.2
[M+HCOO]- 535.10930 218.4
[M+CH3COO]- 549.12495 235.3
[M+Na-2H]- 511.08577 208.5
[M]+ 490.11055 215.5
[M]- 490.11165 215.5
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.