CID 101429565

[(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] (e)-3-(4-hydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C30H26O13
SMILES
C1=CC(=CC=C1/C=C/C(=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/C30H26O13/c31-12-22-26(38)28(40)30(43-23(37)8-3-13-1-5-15(32)6-2-13)29(42-22)25-19(36)11-21-24(27(25)39)18(35)10-20(41-21)14-4-7-16(33)17(34)9-14/h1-11,22,26,28-34,36,38-40H,12H2/b8-3+/t22-,26-,28+,29+,30-/m1/s1
InChIKey
QOUGAWSKIQDRKY-IBHHXLGYSA-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] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.1373 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.144576 233.7
[M+Na]+ 617.126518 239.7
[M-H]- 593.130024 231.7
[M+NH4]+ 612.171123 236.2
[M+K]+ 633.100458 232.5
[M+H-H2O]+ 577.134560 222.1
[M+HCOO]- 639.135501 238.2
[M+CH3COO]- 653.151151 252.8
[M+Na-2H]- 615.111966 255.7
[M]+ 594.13675142 250.1
[M]- 594.13784858 250.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.