CID 101012655

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

Structural Information

Molecular Formula
C31H34O18
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)COC(=O)C)O)O)O)O)O
InChI
InChI=1S/C31H34O18/c1-11(32)43-9-19-22(37)25(40)27(42)30(47-19)49-29-26(41)23(38)20(10-44-12(2)33)48-31(29)46-18-8-16(36)21-15(35)7-17(45-28(21)24(18)39)13-3-5-14(34)6-4-13/h3-8,19-20,22-23,25-27,29-31,34,36-42H,9-10H2,1-2H3/t19-,20-,22-,23-,25-,26+,27-,29-,30+,31-/m1/s1
InChIKey
PWOFHOJJMWJGLT-YMRZOMLSSA-N
Compound name
[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[5,8-dihydroxy-2-(4-hydroxyphenyl)-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

694.1745 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.18178 252.6
[M+Na]+ 717.16372 255.2
[M-H]- 693.16722 250.4
[M+NH4]+ 712.20832 254.1
[M+K]+ 733.13766 249.7
[M+H-H2O]+ 677.17176 244.7
[M+HCOO]- 739.17270 255.7
[M+CH3COO]- 753.18835 259.3
[M+Na-2H]- 715.14917 276.3
[M]+ 694.17395 264.1
[M]- 694.17505 264.1
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.