CID 72193045

[(2r,3s,4s,5r,6s)-6-[(2s,3r,4s,5s,6r)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C44H50O25
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C(=C6)OC)O)OC)O)O)O)C7=CC(=C(C=C7)O)O)O)O)O)O
InChI
InChI=1S/C44H50O25/c1-15-29(50)34(55)37(58)42(63-15)64-18-11-21(48)28-22(12-18)65-39(17-5-6-19(46)20(47)10-17)40(33(28)54)68-44-41(36(57)31(52)25(13-45)66-44)69-43-38(59)35(56)32(53)26(67-43)14-62-27(49)7-4-16-8-23(60-2)30(51)24(9-16)61-3/h4-12,15,25-26,29,31-32,34-38,41-48,50-53,55-59H,13-14H2,1-3H3/b7-4+/t15-,25+,26+,29-,31+,32+,34+,35-,36-,37+,38+,41+,42-,43-,44-/m0/s1
InChIKey
RWOROKYFJDCRSX-FPBSZJKYSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-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 296.8
[M+Na]+ 1001.2533 301.5
[M-H]- 977.25682 297.3
[M+NH4]+ 996.29792 299.6
[M+K]+ 1017.2273 295.3
[M+H-H2O]+ 961.26136 294.0
[M+HCOO]- 1023.2623 300.1
[M+CH3COO]- 1037.2780 302.6
[M+Na-2H]- 999.23877 324.3
[M]+ 978.26355 309.8
[M]- 978.26465 309.8
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.