CID 102081139

[(2s,3r,4r,5s,6s)-2-[3-[(2s,3r,4r,5s,6s)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxochromen-7-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate

Structural Information

Molecular Formula
C32H36O18
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)OC(=O)C)O)C5=CC(=C(C=C5)O)O)O)OC)O)OC(=O)C)O
InChI
InChI=1S/C32H36O18/c1-10-20(37)28(46-12(3)33)24(41)31(44-10)49-18-9-17-19(22(39)27(18)43-5)23(40)30(26(48-17)14-6-7-15(35)16(36)8-14)50-32-25(42)29(47-13(4)34)21(38)11(2)45-32/h6-11,20-21,24-25,28-29,31-32,35-39,41-42H,1-5H3/t10-,11-,20-,21-,24+,25+,28+,29+,31-,32-/m0/s1
InChIKey
SASUJDCJYTVPMQ-ZRKLRDIASA-N
Compound name
[(2S,3R,4R,5S,6S)-2-[3-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxochromen-7-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

708.1902 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.19748 256.4
[M+Na]+ 731.17942 259.7
[M-H]- 707.18292 254.9
[M+NH4]+ 726.22402 258.2
[M+K]+ 747.15336 252.5
[M+H-H2O]+ 691.18746 249.4
[M+HCOO]- 753.18840 259.8
[M+CH3COO]- 767.20405 263.3
[M+Na-2H]- 729.16487 281.0
[M]+ 708.18965 269.1
[M]- 708.19075 269.1
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.