CID 637484

[(2r,3r)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2h-chromen-3-yl] acetate

Structural Information

Molecular Formula
C24H28O13
SMILES
CC(=O)O[C@@H]1CC2=C(C=C(C(=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC
InChI
InChI=1S/C24H28O13/c1-9(26)34-16-6-11-15(33-2)7-14(29)23(37-24-20(32)19(31)18(30)17(8-25)35-24)22(11)36-21(16)10-3-4-12(27)13(28)5-10/h3-5,7,16-21,24-25,27-32H,6,8H2,1-2H3/t16-,17-,18-,19+,20-,21-,24+/m1/s1
InChIKey
GWCKEYBXVJCUKX-FJABZEENSA-N
Compound name
[(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.153 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.16028 218.6
[M+Na]+ 547.14222 221.4
[M-H]- 523.14572 221.7
[M+NH4]+ 542.18682 217.7
[M+K]+ 563.11616 224.3
[M+H-H2O]+ 507.15026 209.0
[M+HCOO]- 569.15120 221.3
[M+CH3COO]- 583.16685 240.6
[M+Na-2H]- 545.12767 245.1
[M]+ 524.15245 221.4
[M]- 524.15355 221.4
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.