CID 162950685

(e)-1-(2,3-dihydroxyphenyl)-3-[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
C21H22O9
SMILES
C1=CC(=C(C(=C1)O)O)C(=O)/C=C/C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C21H22O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-12-7-4-11(5-8-12)6-9-14(23)13-2-1-3-15(24)17(13)25/h1-9,16,18-22,24-28H,10H2/b9-6+/t16-,18-,19+,20-,21-/m1/s1
InChIKey
FCARTXFTNXJKAO-HPDMVBMPSA-N
Compound name
(E)-1-(2,3-dihydroxyphenyl)-3-[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

418.12637 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.13365 195.3
[M+Na]+ 441.11559 199.4
[M-H]- 417.11909 197.9
[M+NH4]+ 436.16019 199.7
[M+K]+ 457.08953 196.7
[M+H-H2O]+ 401.12363 186.7
[M+HCOO]- 463.12457 205.0
[M+CH3COO]- 477.14022 215.7
[M+Na-2H]- 439.10104 192.1
[M]+ 418.12582 193.6
[M]- 418.12692 193.6
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.