CID 11972378

2-(2,3-dimethoxyphenyl)-7,8-dimethoxy-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C25H28O12
SMILES
COC1=CC=CC(=C1OC)C2=CC(=O)C3=C(O2)C(=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC
InChI
InChI=1S/C25H28O12/c1-31-13-7-5-6-11(22(13)33-3)14-8-12(27)18-15(9-16(32-2)23(34-4)24(18)35-14)36-25-21(30)20(29)19(28)17(10-26)37-25/h5-9,17,19-21,25-26,28-30H,10H2,1-4H3/t17-,19-,20+,21-,25-/m1/s1
InChIKey
PPQXLPYIRAWACL-PKPXASJOSA-N
Compound name
2-(2,3-dimethoxyphenyl)-7,8-dimethoxy-5-[(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

520.1581 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.16538 219.6
[M+Na]+ 543.14732 226.0
[M-H]- 519.15082 227.4
[M+NH4]+ 538.19192 221.2
[M+K]+ 559.12126 228.6
[M+H-H2O]+ 503.15536 208.7
[M+HCOO]- 565.15630 230.2
[M+CH3COO]- 579.17195 243.7
[M+Na-2H]- 541.13277 218.2
[M]+ 520.15755 229.4
[M]- 520.15865 229.4
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.