CID 162849368

[(2s,3r,4s,5s,6r)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate

Structural Information

Molecular Formula
C28H24O13
SMILES
C1=CC(=CC=C1C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O
InChI
InChI=1S/C28H24O13/c29-10-20-23(35)25(37)27(41-28(38)11-1-4-13(30)5-2-11)26(40-20)22-17(34)9-19-21(24(22)36)16(33)8-18(39-19)12-3-6-14(31)15(32)7-12/h1-9,20,23,25-27,29-32,34-37H,10H2/t20-,23-,25+,26+,27-/m1/s1
InChIKey
CMHUXCFQCMZVCA-ZXZUCKGRSA-N
Compound name
[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.1217 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.12898 229.7
[M+Na]+ 591.11092 235.9
[M-H]- 567.11442 227.6
[M+NH4]+ 586.15552 232.3
[M+K]+ 607.08486 228.9
[M+H-H2O]+ 551.11896 218.4
[M+HCOO]- 613.11990 234.3
[M+CH3COO]- 627.13555 248.2
[M+Na-2H]- 589.09637 251.7
[M]+ 568.12115 246.0
[M]- 568.12225 246.0
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.