CID 163072830

5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6,8-tris[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one

Structural Information

Molecular Formula
C30H34O17
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)O
InChI
InChI=1S/C30H34O17/c31-9-3-1-8(2-4-9)26-15(29-24(42)18(36)11(33)6-45-29)21(39)13-20(38)14(28-23(41)17(35)10(32)5-44-28)22(40)16(27(13)47-26)30-25(43)19(37)12(34)7-46-30/h1-4,10-12,17-19,23-25,28-38,40-43H,5-7H2/t10-,11-,12-,17+,18+,19+,23-,24-,25-,28+,29+,30+/m1/s1
InChIKey
KVNPEARIEDGOLI-MQXVTXSVSA-N
Compound name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6,8-tris[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.1796 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.18688 244.0
[M+Na]+ 689.16882 247.3
[M-H]- 665.17232 239.4
[M+NH4]+ 684.21342 245.6
[M+K]+ 705.14276 245.9
[M+H-H2O]+ 649.17686 239.8
[M+HCOO]- 711.17780 247.3
[M+CH3COO]- 725.19345 251.1
[M+Na-2H]- 687.15427 269.7
[M]+ 666.17905 254.4
[M]- 666.18015 254.4
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.