CID 131751172

Dtxsid901341541

Structural Information

Molecular Formula
C44H50O25
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@@H](O[C@H]2OCC3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=C(OC5=C(C4=O)C(=C(C(=C5)O)OC)O)C6=CC(=C(C=C6)O)OC)O[C@H]7[C@@H]([C@](CO7)(CO)O)O)O)O)CO)O)O)O
InChI
InChI=1S/C44H50O25/c1-59-22-10-17(4-7-19(22)47)5-9-27(50)67-38-33(55)29(51)25(13-45)65-41(38)62-14-26-30(52)34(56)39(69-43-40(57)44(58,15-46)16-63-43)42(66-26)68-37-32(54)28-24(12-21(49)36(61-3)31(28)53)64-35(37)18-6-8-20(48)23(11-18)60-2/h4-12,25-26,29-30,33-34,38-43,45-49,51-53,55-58H,13-16H2,1-3H3/b9-5+/t25-,26?,29+,30+,33-,34-,38+,39+,40-,41+,42-,43-,44+/m0/s1
InChIKey
OWEXXLIDPNHERV-CYPTYPKOSA-N
Compound name
[(2R,3R,4S,5S,6S)-2-[[(3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

978.2641 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.27138 296.1
[M+Na]+ 1001.2533 301.0
[M-H]- 977.25682 297.8
[M+NH4]+ 996.29792 299.2
[M+K]+ 1017.2273 297.3
[M+H-H2O]+ 961.26136 292.1
[M+HCOO]- 1023.2623 299.6
[M+CH3COO]- 1037.2780 302.1
[M+Na-2H]- 999.23877 319.8
[M]+ 978.26355 307.9
[M]- 978.26465 307.9
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.