CID 11114901

Quercetin 3-(6''-ferulylglucoside)

Structural Information

Molecular Formula
C31H28O15
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O
InChI
InChI=1S/C31H28O15/c1-42-20-8-13(2-5-17(20)34)3-7-23(37)43-12-22-25(38)27(40)28(41)31(45-22)46-30-26(39)24-19(36)10-15(32)11-21(24)44-29(30)14-4-6-16(33)18(35)9-14/h2-11,22,25,27-28,31-36,38,40-41H,12H2,1H3/b7-3+/t22-,25-,27+,28-,31+/m1/s1
InChIKey
PSBFVXDMNYDZMV-SMTCTBLTSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1
Patents

640.1428 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.15008 241.4
[M+Na]+ 663.13202 247.2
[M-H]- 639.13552 239.7
[M+NH4]+ 658.17662 243.9
[M+K]+ 679.10596 239.4
[M+H-H2O]+ 623.14006 230.5
[M+HCOO]- 685.14100 245.7
[M+CH3COO]- 699.15665 249.5
[M+Na-2H]- 661.11747 263.4
[M]+ 640.14225 256.7
[M]- 640.14335 256.7
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

patents stripe