CID 102402415

5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6-methoxy-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C29H34O17
SMILES
COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O)O)OC)O
InChI
InChI=1S/C29H34O17/c1-39-15-4-10(5-16(40-2)21(15)33)13-6-11(30)19-14(44-13)7-17(27(41-3)23(19)35)45-29-26(38)24(36)22(34)18(46-29)9-43-28-25(37)20(32)12(31)8-42-28/h4-7,12,18,20,22,24-26,28-29,31-38H,8-9H2,1-3H3/t12-,18+,20-,22+,24-,25+,26+,28-,29+/m0/s1
InChIKey
AXUMCZVIVPIYMJ-GDFRHACOSA-N
Compound name
5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.1796 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.18688 246.2
[M+Na]+ 677.16882 249.9
[M-H]- 653.17232 242.2
[M+NH4]+ 672.21342 247.5
[M+K]+ 693.14276 244.6
[M+H-H2O]+ 637.17686 239.5
[M+HCOO]- 699.17780 249.2
[M+CH3COO]- 713.19345 253.1
[M+Na-2H]- 675.15427 269.2
[M]+ 654.17905 254.8
[M]- 654.18015 254.8
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.