CID 21599446

Quercetagetin 3-methyl ether 7-glucoside

Structural Information

Molecular Formula
C22H22O13
SMILES
COC1=C(OC2=CC(=C(C(=C2C1=O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C22H22O13/c1-32-21-17(29)13-10(33-20(21)7-2-3-8(24)9(25)4-7)5-11(14(26)16(13)28)34-22-19(31)18(30)15(27)12(6-23)35-22/h2-5,12,15,18-19,22-28,30-31H,6H2,1H3/t12-,15-,18+,19-,22-/m1/s1
InChIKey
ACXKZFDCISQHGW-GUOJVKGFSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3-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

494.10605 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.11333 211.6
[M+Na]+ 517.09527 217.7
[M-H]- 493.09877 215.0
[M+NH4]+ 512.13987 211.7
[M+K]+ 533.06921 219.5
[M+H-H2O]+ 477.10331 201.8
[M+HCOO]- 539.10425 217.2
[M+CH3COO]- 553.11990 233.9
[M+Na-2H]- 515.08072 236.9
[M]+ 494.10550 215.9
[M]- 494.10660 215.9
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.