CID 163104421

3,5-dihydroxy-8-(3-methoxy-3-methylbutyl)-2-(4-methoxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C28H34O12
SMILES
CC(C)(CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC
InChI
InChI=1S/C28H34O12/c1-28(2,37-4)10-9-15-17(38-27-24(35)22(33)20(31)18(12-29)39-27)11-16(30)19-21(32)23(34)25(40-26(15)19)13-5-7-14(36-3)8-6-13/h5-8,11,18,20,22,24,27,29-31,33-35H,9-10,12H2,1-4H3/t18-,20-,22+,24-,27-/m1/s1
InChIKey
IINPFAXRBBMPBJ-WPKKLUCLSA-N
Compound name
3,5-dihydroxy-8-(3-methoxy-3-methylbutyl)-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.205 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.21228 233.0
[M+Na]+ 585.19422 237.1
[M-H]- 561.19772 237.7
[M+NH4]+ 580.23882 231.6
[M+K]+ 601.16816 239.2
[M+H-H2O]+ 545.20226 222.8
[M+HCOO]- 607.20320 237.9
[M+CH3COO]- 621.21885 249.8
[M+Na-2H]- 583.17967 231.1
[M]+ 562.20445 239.9
[M]- 562.20555 239.9
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.