CID 102403063

7-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxyphenyl)-3,6,8-trihydroxychromen-4-one

Structural Information

Molecular Formula
C28H32O18
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C=C4C(=C3O)OC(=C(C4=O)O)C5=CC(=C(C(=C5)OC)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C28H32O18/c1-7-14(32)18(36)21(39)27(42-7)46-26-20(38)17(35)13(6-29)43-28(26)45-25-11(31)5-9-15(33)19(37)23(44-24(9)22(25)40)8-3-10(30)16(34)12(4-8)41-2/h3-5,7,13-14,17-18,20-21,26-32,34-40H,6H2,1-2H3/t7-,13+,14-,17+,18+,20-,21+,26+,27-,28-/m0/s1
InChIKey
VGGBCDMPJNZRDK-APGMDHERSA-N
Compound name
7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxyphenyl)-3,6,8-trihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.1589 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.16618 241.7
[M+Na]+ 679.14812 245.8
[M-H]- 655.15162 237.9
[M+NH4]+ 674.19272 243.3
[M+K]+ 695.12206 241.6
[M+H-H2O]+ 639.15616 236.4
[M+HCOO]- 701.15710 245.1
[M+CH3COO]- 715.17275 249.0
[M+Na-2H]- 677.13357 265.9
[M]+ 656.15835 250.3
[M]- 656.15945 250.3
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.