CID 14185734

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

Structural Information

Molecular Formula
C24H26O12
SMILES
COC1=C(C=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC
InChI
InChI=1S/C24H26O12/c1-31-12-5-4-10(6-13(12)32-2)11-9-34-14-7-15(23(33-3)20(28)17(14)18(11)26)35-24-22(30)21(29)19(27)16(8-25)36-24/h4-7,9,16,19,21-22,24-25,27-30H,8H2,1-3H3/t16-,19-,21+,22-,24-/m1/s1
InChIKey
YBTHHPIEZVFXLZ-YDKVSCPQSA-N
Compound name
3-(3,4-dimethoxyphenyl)-5-hydroxy-6-methoxy-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

506.14243 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.14971 215.8
[M+Na]+ 529.13165 222.1
[M-H]- 505.13515 222.4
[M+NH4]+ 524.17625 217.3
[M+K]+ 545.10559 224.2
[M+H-H2O]+ 489.13969 205.2
[M+HCOO]- 551.14063 225.2
[M+CH3COO]- 565.15628 239.3
[M+Na-2H]- 527.11710 214.4
[M]+ 506.14188 223.6
[M]- 506.14298 223.6
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.