CID 102470843

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

Structural Information

Molecular Formula
C30H36O16
SMILES
COC1=C(C=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)OC
InChI
InChI=1S/C30H36O16/c1-39-15-5-4-12(6-17(15)40-2)14-11-42-16-8-19(18(41-3)7-13(16)22(14)33)43-30-27(38)28(24(35)21(10-32)45-30)46-29-26(37)25(36)23(34)20(9-31)44-29/h4-8,11,20-21,23-32,34-38H,9-10H2,1-3H3/t20-,21-,23-,24-,25+,26-,27-,28+,29+,30-/m1/s1
InChIKey
XXSWXJGGMRMITA-AKCNTYKUSA-N
Compound name
7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-(3,4-dimethoxyphenyl)-6-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.2003 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.20758 248.0
[M+Na]+ 675.18952 251.8
[M-H]- 651.19302 243.9
[M+NH4]+ 670.23412 249.3
[M+K]+ 691.16346 246.1
[M+H-H2O]+ 635.19756 240.6
[M+HCOO]- 697.19850 251.0
[M+CH3COO]- 711.21415 254.8
[M+Na-2H]- 673.17497 270.7
[M]+ 652.19975 257.1
[M]- 652.20085 257.1
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.