CID 5318928

(e)-3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-3-methoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one

Structural Information

Molecular Formula
C22H24O11
SMILES
COC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C22H24O11/c1-31-21-15(32-22-20(30)19(29)18(28)16(9-23)33-22)7-4-11(17(21)27)12(24)5-2-10-3-6-13(25)14(26)8-10/h2-8,16,18-20,22-23,25-30H,9H2,1H3/b5-2+/t16-,18-,19+,20-,22-/m1/s1
InChIKey
NKUZBSSFPNODMD-DNNVGZTLSA-N
Compound name
(E)-3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.13187 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.13915 204.5
[M+Na]+ 487.12109 208.5
[M-H]- 463.12459 206.3
[M+NH4]+ 482.16569 206.5
[M+K]+ 503.09503 207.4
[M+H-H2O]+ 447.12913 195.6
[M+HCOO]- 509.13007 212.4
[M+CH3COO]- 523.14572 225.4
[M+Na-2H]- 485.10654 199.7
[M]+ 464.13132 205.2
[M]- 464.13242 205.2
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.