CID 102226374

[(2r,3s,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Structural Information

Molecular Formula
C35H28O20
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)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)O
InChI
InChI=1S/C35H28O20/c36-14-8-17(39)24-22(9-14)52-30(11-1-2-15(37)16(38)3-11)31(28(24)47)55-35-32(54-34(50)13-6-20(42)26(45)21(43)7-13)29(48)27(46)23(53-35)10-51-33(49)12-4-18(40)25(44)19(41)5-12/h1-9,23,27,29,32,35-46,48H,10H2/t23-,27-,29+,32-,35+/m1/s1
InChIKey
YMGFSEXNBFRWPP-LYCJLDPISA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-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

768.1174 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.12468 259.5
[M+Na]+ 791.10662 266.2
[M-H]- 767.11012 260.8
[M+NH4]+ 786.15122 263.1
[M+K]+ 807.08056 258.0
[M+H-H2O]+ 751.11466 249.7
[M+HCOO]- 813.11560 264.4
[M+CH3COO]- 827.13125 267.7
[M+Na-2H]- 789.09207 283.4
[M]+ 768.11685 278.5
[M]- 768.11795 278.5
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.