CID 11813924

[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate

Structural Information

Molecular Formula
C28H24O14
SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O
InChI
InChI=1S/C28H24O14/c29-9-19-23(37)24(38)27(42-28(39)11-5-16(34)22(36)17(35)6-11)26(41-19)21-14(32)7-13(31)20-15(33)8-18(40-25(20)21)10-1-3-12(30)4-2-10/h1-8,19,23-24,26-27,29-32,34-38H,9H2/t19-,23-,24+,26+,27-/m1/s1
InChIKey
JIWNHMGTDGWOEF-OQHNQDISSA-N
Compound name
[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.1166 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.12388 230.8
[M+Na]+ 607.10582 236.9
[M-H]- 583.10932 228.8
[M+NH4]+ 602.15042 233.4
[M+K]+ 623.07976 230.2
[M+H-H2O]+ 567.11386 220.1
[M+HCOO]- 629.11480 235.4
[M+CH3COO]- 643.13045 239.5
[M+Na-2H]- 605.09127 253.1
[M]+ 584.11605 246.7
[M]- 584.11715 246.7
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

No patent data available for this compound.