CID 101939795

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

Structural Information

Molecular Formula
C28H24O12
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
InChI
InChI=1S/C28H24O12/c29-11-20-23(35)24(36)27(40-28(37)13-3-7-15(31)8-4-13)26(39-20)22-17(33)9-16(32)21-18(34)10-19(38-25(21)22)12-1-5-14(30)6-2-12/h1-10,20,23-24,26-27,29-33,35-36H,11H2/t20-,23-,24+,26+,27-/m1/s1
InChIKey
UTRUFHLVSJSJBC-MNSCYGPMSA-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] 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.1268 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.13408 227.7
[M+Na]+ 575.11602 232.1
[M-H]- 551.11952 234.7
[M+NH4]+ 570.16062 225.0
[M+K]+ 591.08996 233.3
[M+H-H2O]+ 535.12406 216.2
[M+HCOO]- 597.12500 232.9
[M+CH3COO]- 611.14065 245.1
[M+Na-2H]- 573.10147 224.6
[M]+ 552.12625 229.5
[M]- 552.12735 229.5
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.