CID 102276650

[(2r,3s,4s,5r,6s)-6-[2-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-6-yl]-3,4-dihydroxy-5-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate

Structural Information

Molecular Formula
C32H38O16
SMILES
C[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]2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC(=C(C=C5)OC)OC)OC)COC(=O)C)O)O)O)O)O
InChI
InChI=1S/C32H38O16/c1-12-24(35)27(38)29(40)32(45-12)48-31-28(39)25(36)21(11-44-13(2)33)47-30(31)23-19(43-5)10-20-22(26(23)37)15(34)9-17(46-20)14-6-7-16(41-3)18(8-14)42-4/h6-10,12,21,24-25,27-32,35-40H,11H2,1-5H3/t12-,21+,24-,25+,27+,28-,29+,30-,31+,32-/m0/s1
InChIKey
QRFPSEZAOACTEJ-MYFGHTEQSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-6-yl]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.216 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.22328 253.6
[M+Na]+ 701.20522 257.6
[M-H]- 677.20872 251.0
[M+NH4]+ 696.24982 255.4
[M+K]+ 717.17916 250.4
[M+H-H2O]+ 661.21326 246.2
[M+HCOO]- 723.21420 257.0
[M+CH3COO]- 737.22985 260.6
[M+Na-2H]- 699.19067 277.6
[M]+ 678.21545 265.5
[M]- 678.21655 265.5
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.