CID 101929800

5,7-dihydroxy-8-methoxy-3-[(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
C22H22O13
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3OC)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O
InChI
InChI=1S/C22H22O13/c1-6-13(27)16(30)17(31)22(33-6)35-21-15(29)12-8(23)5-11(26)19(32-2)20(12)34-18(21)7-3-9(24)14(28)10(25)4-7/h3-6,13,16-17,22-28,30-31H,1-2H3/t6-,13-,16+,17+,22-/m0/s1
InChIKey
RGKGMHFSTIUBJZ-LGSCFAJWSA-N
Compound name
5,7-dihydroxy-8-methoxy-3-[(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

494.10605 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.11333 213.1
[M+Na]+ 517.09527 219.9
[M-H]- 493.09877 216.8
[M+NH4]+ 512.13987 213.4
[M+K]+ 533.06921 221.9
[M+H-H2O]+ 477.10331 203.4
[M+HCOO]- 539.10425 218.5
[M+CH3COO]- 553.11990 235.6
[M+Na-2H]- 515.08072 237.4
[M]+ 494.10550 225.3
[M]- 494.10660 225.3
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.