CID 163067452

[(2r,3s,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

Structural Information

Molecular Formula
C28H24O12
SMILES
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O
InChI
InChI=1S/C28H24O12/c29-16-7-6-14(8-17(16)30)20-11-19(32)23-18(31)9-15(10-21(23)39-20)38-28-26(35)25(34)24(33)22(40-28)12-37-27(36)13-4-2-1-3-5-13/h1-11,22,24-26,28-31,33-35H,12H2/t22-,24-,25+,26-,28-/m1/s1
InChIKey
WQJPXRDOEHYGGB-HOZVGSINSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.1268 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.13408 226.0
[M+Na]+ 575.11602 230.1
[M-H]- 551.11952 233.9
[M+NH4]+ 570.16062 223.7
[M+K]+ 591.08996 231.6
[M+H-H2O]+ 535.12406 214.1
[M+HCOO]- 597.12500 232.8
[M+CH3COO]- 611.14065 244.8
[M+Na-2H]- 573.10147 224.0
[M]+ 552.12625 228.8
[M]- 552.12735 228.8
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.