CID 85149531

Myricetin-3-o-(6""-o-galloyl)-b-d-galactopyranoside

Structural Information

Molecular Formula
C28H28O16
SMILES
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O
InChI
InChI=1S/C28H28O16/c29-11-5-13(30)12-7-19(26(42-18(12)6-11)9-1-14(31)21(35)15(32)2-9)43-28-25(39)24(38)23(37)20(44-28)8-41-27(40)10-3-16(33)22(36)17(34)4-10/h1-6,19-20,23-26,28-39H,7-8H2
InChIKey
RQKBWDDNIBGBFY-UHFFFAOYSA-N
Compound name
[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.13776 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.14504 234.2
[M+Na]+ 643.12698 238.9
[M-H]- 619.13048 231.1
[M+NH4]+ 638.17158 236.1
[M+K]+ 659.10092 234.0
[M+H-H2O]+ 603.13502 224.4
[M+HCOO]- 665.13596 238.0
[M+CH3COO]- 679.15161 242.1
[M+Na-2H]- 641.11243 257.3
[M]+ 620.13721 245.9
[M]- 620.13831 245.9
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.