CID 10897308

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

Structural Information

Molecular Formula
C28H24O15
SMILES
C1=CC(=C(C=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)O
InChI
InChI=1S/C28H24O15/c29-8-19-23(38)24(39)27(43-28(40)10-4-16(35)22(37)17(36)5-10)26(42-19)21-14(33)6-13(32)20-15(34)7-18(41-25(20)21)9-1-2-11(30)12(31)3-9/h1-7,19,23-24,26-27,29-33,35-39H,8H2/t19-,23-,24+,26+,27-/m1/s1
InChIKey
KVXWWRLZEGVWRD-OQHNQDISSA-N
Compound name
[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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

600.1115 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.11878 232.0
[M+Na]+ 623.10072 238.1
[M-H]- 599.10422 230.2
[M+NH4]+ 618.14532 234.7
[M+K]+ 639.07466 231.6
[M+H-H2O]+ 583.10876 222.0
[M+HCOO]- 645.10970 236.7
[M+CH3COO]- 659.12535 240.8
[M+Na-2H]- 621.08617 254.8
[M]+ 600.11095 247.5
[M]- 600.11205 247.5
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.