CID 10349853

[(2r,3s,4r,5r,6s)-6-[(2s,3r,4s,5s,6r)-6-(acetyloxymethyl)-2-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Structural Information

Molecular Formula
C31H34O19
SMILES
CC(=O)OC[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C4=C(C(=C3)O)C(=O)C=C(O4)C5=CC(=C(C=C5)O)O)O)COC(=O)C)O)O)O)O)O
InChI
InChI=1S/C31H34O19/c1-10(32)44-8-19-22(38)25(41)27(43)30(48-19)50-29-26(42)23(39)20(9-45-11(2)33)49-31(29)47-18-7-16(37)21-15(36)6-17(46-28(21)24(18)40)12-3-4-13(34)14(35)5-12/h3-7,19-20,22-23,25-27,29-31,34-35,37-43H,8-9H2,1-2H3/t19-,20-,22-,23-,25-,26+,27-,29-,30+,31-/m1/s1
InChIKey
FTPMODVTXJGVCJ-YMRZOMLSSA-N
Compound name
[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.16943 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.17671 253.8
[M+Na]+ 733.15865 256.4
[M-H]- 709.16215 251.8
[M+NH4]+ 728.20325 255.3
[M+K]+ 749.13259 251.0
[M+H-H2O]+ 693.16669 246.6
[M+HCOO]- 755.16763 256.8
[M+CH3COO]- 769.18328 260.5
[M+Na-2H]- 731.14410 277.9
[M]+ 710.16888 264.8
[M]- 710.16998 264.8
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.