CID 90658073

Quercetin 3-o-(4""-o-p-coumaroyl)-glucoside

Structural Information

Molecular Formula
C30H26O14
SMILES
C1=CC(=CC=C1/C=C/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O
InChI
InChI=1S/C30H26O14/c31-12-21-28(43-22(37)8-3-13-1-5-15(32)6-2-13)25(39)26(40)30(42-21)44-29-24(38)23-19(36)10-16(33)11-20(23)41-27(29)14-4-7-17(34)18(35)9-14/h1-11,21,25-26,28,30-36,39-40H,12H2/b8-3+/t21-,25-,26-,28-,30+/m1/s1
InChIKey
FUBNYKGNARGHTG-SATUJLNPSA-N
Compound name
[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

610.13226 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.13954 236.1
[M+Na]+ 633.12148 241.9
[M-H]- 609.12498 234.1
[M+NH4]+ 628.16608 238.6
[M+K]+ 649.09542 234.7
[M+H-H2O]+ 593.12952 224.7
[M+HCOO]- 655.13046 240.5
[M+CH3COO]- 669.14611 244.5
[M+Na-2H]- 631.10693 257.8
[M]+ 610.13171 251.7
[M]- 610.13281 251.7
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.