CID 162947579

3-[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dimethoxyphenyl)-5-methoxy-7-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C36H46O20
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=C(C(=C2)OC)C(=O)C(=C(O3)C4=CC(=C(C=C4)OC)OC)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O
InChI
InChI=1S/C36H46O20/c1-12-22(38)26(42)29(45)34(50-12)52-15-9-18(49-5)21-19(10-15)53-31(14-6-7-16(47-3)17(8-14)48-4)32(25(21)41)55-36-33(28(44)23(39)13(2)51-36)56-35-30(46)27(43)24(40)20(11-37)54-35/h6-10,12-13,20,22-24,26-30,33-40,42-46H,11H2,1-5H3/t12-,13-,20+,22-,23-,24-,26+,27-,28+,29+,30+,33+,34-,35-,36-/m0/s1
InChIKey
SPHYILLAWJQCEK-POYBCLNVSA-N
Compound name
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dimethoxyphenyl)-5-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

798.25824 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.26552 271.5
[M+Na]+ 821.24746 275.0
[M-H]- 797.25096 268.4
[M+NH4]+ 816.29206 273.2
[M+K]+ 837.22140 269.9
[M+H-H2O]+ 781.25550 268.3
[M+HCOO]- 843.25644 274.4
[M+CH3COO]- 857.27209 277.6
[M+Na-2H]- 819.23291 297.5
[M]+ 798.25769 281.3
[M]- 798.25879 281.3
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.