CID 101124105

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

Structural Information

Molecular Formula
C42H46O24
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)C5=CC(=C(C=C5)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC(=C(C=C7)O)O)O)O)O)O
InChI
InChI=1S/C42H46O24/c1-14-28(50)38(65-41-35(57)33(55)30(52)25(64-41)13-59-26(49)7-3-15-2-5-18(44)20(46)8-15)36(58)42(60-14)61-17-10-22(48)27-23(11-17)62-37(16-4-6-19(45)21(47)9-16)39(31(27)53)66-40-34(56)32(54)29(51)24(12-43)63-40/h2-11,14,24-25,28-30,32-36,38,40-48,50-52,54-58H,12-13H2,1H3/b7-3+/t14-,24+,25+,28-,29+,30+,32-,33-,34+,35+,36+,38+,40-,41-,42-/m0/s1
InChIKey
BAYNPTIBKPKGFB-XYCWGEMUSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

934.2379 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.24518 287.8
[M+Na]+ 957.22712 292.3
[M-H]- 933.23062 287.6
[M+NH4]+ 952.27172 290.5
[M+K]+ 973.20106 287.3
[M+H-H2O]+ 917.23516 284.4
[M+HCOO]- 979.23610 291.1
[M+CH3COO]- 993.25175 293.8
[M+Na-2H]- 955.21257 315.0
[M]+ 934.23735 300.9
[M]- 934.23845 300.9
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.