CID 101682977

[(2r,3s,4r,5r,6s)-6-[(2s,3r,4s,5r,6r)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C44H50O25
SMILES
COC1=CC(=CC(=C1O)OC)/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]3OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)CO)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)62-15-26-39(67-42-36(58)33(55)30(52)24(13-45)64-42)35(57)37(59)43(66-26)69-41-34(56)31(53)25(14-46)65-44(41)68-40-32(54)28-20(49)11-19(48)12-21(28)63-38(40)17-4-6-18(47)7-5-17/h3-12,24-26,30-31,33-37,39,41-49,51-53,55-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30-,31+,33+,34+,35-,36-,37-,39-,41-,42+,43+,44+/m1/s1
InChIKey
JYMWHEXNQLEKST-UCYZMNEGSA-N
Compound name
[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

978.2641 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.27138 296.6
[M+Na]+ 1001.2533 300.8
[M-H]- 977.25682 296.7
[M+NH4]+ 996.29792 299.1
[M+K]+ 1017.2273 295.1
[M+H-H2O]+ 961.26136 293.2
[M+HCOO]- 1023.2623 299.6
[M+CH3COO]- 1037.2780 302.1
[M+Na-2H]- 999.23877 323.5
[M]+ 978.26355 309.0
[M]- 978.26465 309.0
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.