CID 163068066

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

Structural Information

Molecular Formula
C32H30O14
SMILES
COC1=C(C=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)OC)O)CO)O)O)O
InChI
InChI=1S/C32H30O14/c1-42-21-9-14(3-6-16(21)34)4-8-25(38)46-32-30(41)28(39)24(13-33)45-31(32)27-19(37)12-23-26(29(27)40)18(36)11-20(44-23)15-5-7-17(35)22(10-15)43-2/h3-12,24,28,30-35,37,39-41H,13H2,1-2H3/b8-4+/t24-,28-,30+,31+,32-/m1/s1
InChIKey
DHXHQFPPCWRLFJ-UORAIFPRSA-N
Compound name
[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-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

638.1636 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.17088 243.0
[M+Na]+ 661.15282 249.2
[M-H]- 637.15632 241.5
[M+NH4]+ 656.19742 245.7
[M+K]+ 677.12676 240.7
[M+H-H2O]+ 621.16086 231.9
[M+HCOO]- 683.16180 247.4
[M+CH3COO]- 697.17745 263.7
[M+Na-2H]- 659.13827 265.3
[M]+ 638.16305 259.4
[M]- 638.16415 259.4
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.