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]+ 595.14458 233.7
[M+Na]+ 617.12652 239.7
[M-H]- 593.13002 231.7
[M+NH4]+ 612.17112 236.2
[M+K]+ 633.10046 232.5
[M+H-H2O]+ 577.13456 222.1
[M+HCOO]- 639.13550 238.2
[M+CH3COO]- 653.15115 252.8
[M+Na-2H]- 615.11197 255.7
[M]+ 594.13675 250.1
[M]- 594.13785 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.