CID 5488542

Quercetin 7-(rhamnosylglucoside)

Structural Information

Molecular Formula
C27H30O16
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C27H30O16/c1-8-17(32)20(35)23(38)26(39-8)43-25-21(36)18(33)15(7-28)42-27(25)40-10-5-13(31)16-14(6-10)41-24(22(37)19(16)34)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-21,23,25-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1
InChIKey
HIEKMCGJSNLAGG-MTKPOXERSA-N
Compound name
7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.1534 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.16068 233.4
[M+Na]+ 633.14262 234.0
[M+NH4]+ 628.18722 233.4
[M+K]+ 649.11656 240.1
[M-H]- 609.14612 227.0
[M+Na-2H]- 631.12807 252.8
[M]+ 610.15285 231.4
[M]- 610.15395 231.4
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.