CID 101618938

[(2r,3s,4r,5r,6s)-3-acetyloxy-6-[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate

Structural Information

Molecular Formula
C32H36O19
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)CO)O)O)O)OC(=O)C
InChI
InChI=1S/C32H36O19/c1-11(34)45-10-20-28(46-12(2)35)24(41)25(42)31(49-20)50-29-22(39)19(9-33)48-32(26(29)43)51-30-23(40)21-16(38)7-14(36)8-18(21)47-27(30)13-4-5-15(37)17(6-13)44-3/h4-8,19-20,22,24-26,28-29,31-33,36-39,41-43H,9-10H2,1-3H3/t19-,20-,22+,24-,25-,26-,28-,29+,31+,32+/m1/s1
InChIKey
UAIFJJZKHMRAFH-VWJYYUMFSA-N
Compound name
[(2R,3S,4R,5R,6S)-3-acetyloxy-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

724.18506 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.19234 257.7
[M+Na]+ 747.17428 260.3
[M-H]- 723.17778 255.8
[M+NH4]+ 742.21888 259.2
[M+K]+ 763.14822 254.2
[M+H-H2O]+ 707.18232 250.4
[M+HCOO]- 769.18326 260.7
[M+CH3COO]- 783.19891 264.2
[M+Na-2H]- 745.15973 281.7
[M]+ 724.18451 268.9
[M]- 724.18561 268.9
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.