CID 102277924

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

Structural Information

Molecular Formula
C31H38O17
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=C(C3=C2C(=O)C=C(O3)C4=CC(=C(C(=C4)OC)OC)OC)OC)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
InChI
InChI=1S/C31H38O17/c1-10-19(34)22(37)25(40)31(45-10)48-27-17-12(33)8-13(11-6-14(41-2)26(43-4)15(7-11)42-3)46-29(17)30(44-5)21(36)18(27)28-24(39)23(38)20(35)16(9-32)47-28/h6-8,10,16,19-20,22-25,28,31-32,34-40H,9H2,1-5H3/t10-,16+,19-,20+,22+,23-,24+,25+,28-,31-/m0/s1
InChIKey
UQHLTUQPRGENNU-YXEXPDDHSA-N
Compound name
7-hydroxy-8-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.2109 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.21818 251.1
[M+Na]+ 705.20012 255.6
[M-H]- 681.20362 247.8
[M+NH4]+ 700.24472 252.9
[M+K]+ 721.17406 249.1
[M+H-H2O]+ 665.20816 245.3
[M+HCOO]- 727.20910 254.5
[M+CH3COO]- 741.22475 258.2
[M+Na-2H]- 703.18557 275.5
[M]+ 682.21035 261.0
[M]- 682.21145 261.0
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.