CID 16145546

[(2r,3s,4s,5r,6s)-3,4-dihydroxy-6-[[(2r,3s,4r)-5-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-(2,4,6-trihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-chromen-7-yl]oxy]-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Structural Information

Molecular Formula
C48H40O27
SMILES
C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@H]([C@@H](C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)C7=C(C=C(C=C7O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
InChI
InChI=1S/C48H40O27/c49-18-9-20(50)33(21(51)10-18)35-34-22(52)11-19(12-31(34)72-42(14-1-23(53)36(61)24(54)2-14)43(35)74-46(68)16-5-27(57)38(63)28(58)6-16)71-48-44(75-47(69)17-7-29(59)39(64)30(60)8-17)41(66)40(65)32(73-48)13-70-45(67)15-3-25(55)37(62)26(56)4-15/h1-12,32,35,40-44,48-66H,13H2/t32-,35-,40-,41+,42-,43+,44-,48-/m1/s1
InChIKey
RYRNUMFSMGLTQX-KOIYDAQESA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[(2R,3S,4R)-5-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-(2,4,6-trihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1048.1757 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.1830 300.7
[M+Na]+ 1071.1649 309.5
[M-H]- 1047.1684 306.7
[M+NH4]+ 1066.2095 305.8
[M+K]+ 1087.1389 299.6
[M+H-H2O]+ 1031.1730 292.2
[M+HCOO]- 1093.1739 306.0
[M+CH3COO]- 1107.1896 308.1
[M+Na-2H]- 1069.1504 327.9
[M]+ 1048.1752 321.5
[M]- 1048.1762 321.5
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.