CID 10795344

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

Structural Information

Molecular Formula
C38H40O18
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)OC)CO)O)O)O)O)O)O
InChI
InChI=1S/C38H40O18/c1-50-23-11-16(3-9-19(23)41)4-10-27(44)52-15-26-31(46)32(47)34(49)38(55-26)56-37-33(48)30(45)25(14-39)54-36(37)29-24(51-2)13-21(43)28-20(42)12-22(53-35(28)29)17-5-7-18(40)8-6-17/h3-13,25-26,30-34,36-41,43,45-49H,14-15H2,1-2H3/b10-4+/t25-,26-,30-,31-,32+,33+,34-,36+,37-,38+/m1/s1
InChIKey
NOVNUXFLDIDOCB-TVMLTEFGSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-8-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

784.22144 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.22872 268.0
[M+Na]+ 807.21066 272.9
[M-H]- 783.21416 266.6
[M+NH4]+ 802.25526 270.3
[M+K]+ 823.18460 265.8
[M+H-H2O]+ 767.21870 259.7
[M+HCOO]- 829.21964 271.6
[M+CH3COO]- 843.23529 274.8
[M+Na-2H]- 805.19611 292.3
[M]+ 784.22089 283.3
[M]- 784.22199 283.3
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.