CID 102005113

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

Structural Information

Molecular Formula
C35H28O20
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O
InChI
InChI=1S/C35H28O20/c1-10-24(44)30(53-33(49)12-4-18(40)26(46)19(41)5-12)32(54-34(50)13-6-20(42)27(47)21(43)7-13)35(51-10)55-31-28(48)23-15(37)8-14(36)9-22(23)52-29(31)11-2-16(38)25(45)17(39)3-11/h2-10,24,30,32,35-47H,1H3/t10-,24-,30+,32+,35-/m0/s1
InChIKey
LVXYMZGTAWDELZ-WAJQIZIUSA-N
Compound name
[(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.1174 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.12468 260.1
[M+Na]+ 791.10662 267.1
[M-H]- 767.11012 261.6
[M+NH4]+ 786.15122 263.8
[M+K]+ 807.08056 258.4
[M+H-H2O]+ 751.11466 250.8
[M+HCOO]- 813.11560 265.1
[M+CH3COO]- 827.13125 268.5
[M+Na-2H]- 789.09207 284.4
[M]+ 768.11685 279.5
[M]- 768.11795 279.5
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.