CID 5481881

3-[(2s,3r,4r,5r)-3,4-dihydroxy-5,6-dimethyl-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one

Structural Information

Molecular Formula
C22H22O10
SMILES
C[C@@H]1[C@H]([C@H]([C@@H](OC1C)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O
InChI
InChI=1S/C22H22O10/c1-8-9(2)30-22(19(29)17(8)27)32-21-18(28)16-14(26)6-11(23)7-15(16)31-20(21)10-3-4-12(24)13(25)5-10/h3-9,17,19,22-27,29H,1-2H3/t8-,9?,17+,19+,22-/m0/s1
InChIKey
MRXMKBHCLORNDS-HFFSFSBFSA-N
Compound name
3-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

446.1213 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.12858 204.5
[M+Na]+ 469.11052 212.4
[M-H]- 445.11402 210.4
[M+NH4]+ 464.15512 208.3
[M+K]+ 485.08446 212.0
[M+H-H2O]+ 429.11856 195.3
[M+HCOO]- 491.11950 213.0
[M+CH3COO]- 505.13515 226.9
[M+Na-2H]- 467.09597 202.9
[M]+ 446.12075 207.4
[M]- 446.12185 207.4
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.