CID 101701428

[(2s,3r,4s,5s,6r)-2-[5,8-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C32H30O15
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=C(C3=O)C(=CC(=C4O)OC)O)C5=CC=C(C=C5)O)CO)O)O)O
InChI
InChI=1S/C32H30O15/c1-42-19-11-14(3-9-17(19)35)4-10-22(37)45-31-27(41)24(38)21(13-33)44-32(31)47-30-26(40)23-18(36)12-20(43-2)25(39)29(23)46-28(30)15-5-7-16(34)8-6-15/h3-12,21,24,27,31-36,38-39,41H,13H2,1-2H3/b10-4+/t21-,24-,27+,31-,32+/m1/s1
InChIKey
ZRJRMZVLTQXGBI-VDNSIIFUSA-N
Compound name
[(2S,3R,4S,5S,6R)-2-[5,8-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.15845 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.16573 245.5
[M+Na]+ 677.14767 251.4
[M-H]- 653.15117 244.0
[M+NH4]+ 672.19227 248.0
[M+K]+ 693.12161 242.8
[M+H-H2O]+ 637.15571 234.5
[M+HCOO]- 699.15665 249.7
[M+CH3COO]- 713.17230 266.2
[M+Na-2H]- 675.13312 267.4
[M]+ 654.15790 261.0
[M]- 654.15900 261.0
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.