CID 162914346

5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6,8-bis[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one

Structural Information

Molecular Formula
C27H30O13
SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)OC)[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O
InChI
InChI=1S/C27H30O13/c1-36-11-5-3-10(4-6-11)15-7-12(28)16-21(33)17(26-22(34)19(31)13(29)8-38-26)24(37-2)18(25(16)40-15)27-23(35)20(32)14(30)9-39-27/h3-7,13-14,19-20,22-23,26-27,29-35H,8-9H2,1-2H3/t13-,14-,19-,20-,22+,23+,26-,27-/m0/s1
InChIKey
TYUPOCDEQAAAMI-MTJCVMJLSA-N
Compound name
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6,8-bis[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.16864 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.17592 233.0
[M+Na]+ 585.15786 237.2
[M-H]- 561.16136 228.5
[M+NH4]+ 580.20246 234.4
[M+K]+ 601.13180 232.5
[M+H-H2O]+ 545.16590 224.7
[M+HCOO]- 607.16684 236.5
[M+CH3COO]- 621.18249 250.4
[M+Na-2H]- 583.14331 255.7
[M]+ 562.16809 243.5
[M]- 562.16919 243.5
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.