CID 12096314

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

Structural Information

Molecular Formula
C27H28O15
SMILES
CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)OC)O)OC)CO)O
InChI
InChI=1S/C27H28O15/c1-10(29)38-24-21(34)18(9-28)41-27(26(24)39-11(2)30)42-25-22(35)19-14(32)7-13(31)8-15(19)40-23(25)12-5-16(36-3)20(33)17(6-12)37-4/h5-8,18,21,24,26-28,31-34H,9H2,1-4H3/t18-,21-,24+,26-,27+/m1/s1
InChIKey
ABOCRUNJMFWRRX-FGZZQOONSA-N
Compound name
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.1428 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.15008 235.5
[M+Na]+ 615.13202 239.7
[M-H]- 591.13552 233.7
[M+NH4]+ 610.17662 237.4
[M+K]+ 631.10596 231.1
[M+H-H2O]+ 575.14006 225.4
[M+HCOO]- 637.14100 239.4
[M+CH3COO]- 651.15665 257.5
[M+Na-2H]- 613.11747 257.5
[M]+ 592.14225 248.1
[M]- 592.14335 248.1
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.