CID 102077547

5-hydroxy-8-methoxy-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one

Structural Information

Molecular Formula
C31H38O18
SMILES
COC1=CC(=C(C=C1C2=COC3=C(C2=O)C(=CC(=C3OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)OC)OC
InChI
InChI=1S/C31H38O18/c1-41-14-7-16(43-3)15(42-2)5-11(14)12-9-45-29-20(21(12)34)13(33)6-17(28(29)44-4)47-31-27(40)25(38)23(36)19(49-31)10-46-30-26(39)24(37)22(35)18(8-32)48-30/h5-7,9,18-19,22-27,30-33,35-40H,8,10H2,1-4H3/t18-,19-,22-,23-,24+,25+,26-,27-,30-,31-/m1/s1
InChIKey
GDKJKYQGMIFYJT-FGJBEURYSA-N
Compound name
5-hydroxy-8-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

698.2058 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.21308 253.8
[M+Na]+ 721.19502 257.7
[M-H]- 697.19852 250.2
[M+NH4]+ 716.23962 255.2
[M+K]+ 737.16896 251.6
[M+H-H2O]+ 681.20306 247.7
[M+HCOO]- 743.20400 256.8
[M+CH3COO]- 757.21965 260.5
[M+Na-2H]- 719.18047 277.3
[M]+ 698.20525 262.4
[M]- 698.20635 262.4
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.