CID 162865053

5-hydroxy-3-methoxy-7-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

Structural Information

Molecular Formula
C22H22O12
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC)C4=CC(=C(C(=C4)O)O)O)O)O)O)O
InChI
InChI=1S/C22H22O12/c1-7-15(26)18(29)19(30)22(32-7)33-9-5-10(23)14-13(6-9)34-20(21(31-2)17(14)28)8-3-11(24)16(27)12(25)4-8/h3-7,15,18-19,22-27,29-30H,1-2H3/t7-,15-,18+,19+,22-/m0/s1
InChIKey
LRKFQPXWFNUAOK-FDNTWFBCSA-N
Compound name
5-hydroxy-3-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.1111 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.11838 209.6
[M+Na]+ 501.10032 216.7
[M-H]- 477.10382 214.3
[M+NH4]+ 496.14492 211.2
[M+K]+ 517.07426 218.0
[M+H-H2O]+ 461.10836 200.0
[M+HCOO]- 523.10930 216.6
[M+CH3COO]- 537.12495 232.5
[M+Na-2H]- 499.08577 207.5
[M]+ 478.11055 214.1
[M]- 478.11165 214.1
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.