CID 90657422

2'-hydroxy 3,6,7,4'-tetramethylquercetagetin 3'-o-beta-d-glucoside

Structural Information

Molecular Formula
C25H28O14
SMILES
COC1=C(C(=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C25H28O14/c1-33-10-6-5-9(15(27)23(10)39-25-20(32)19(31)16(28)13(8-26)38-25)21-24(36-4)18(30)14-11(37-21)7-12(34-2)22(35-3)17(14)29/h5-7,13,16,19-20,25-29,31-32H,8H2,1-4H3/t13-,16-,19+,20-,25+/m1/s1
InChIKey
HNOSSZATPSNVHD-RQQNTYHUSA-N
Compound name
5-hydroxy-2-[2-hydroxy-4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,6,7-trimethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

552.1479 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.15518 225.3
[M+Na]+ 575.13712 231.1
[M-H]- 551.14062 230.9
[M+NH4]+ 570.18172 224.3
[M+K]+ 591.11106 235.1
[M+H-H2O]+ 535.14516 214.4
[M+HCOO]- 597.14610 232.7
[M+CH3COO]- 611.16175 249.2
[M+Na-2H]- 573.12257 250.3
[M]+ 552.14735 235.4
[M]- 552.14845 235.4
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.