CID 23724745

Phc 4'-o-glucoside

Structural Information

Molecular Formula
C21H22O11
SMILES
C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
InChI
InChI=1S/C21H22O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-10-6-14(26)17(15(27)7-10)12(24)4-2-9-1-3-11(23)13(25)5-9/h1-7,16,18-23,25-30H,8H2/b4-2+/t16-,18-,19+,20-,21-/m1/s1
InChIKey
GZTXEEPKLNRIEL-LYXDKPSQSA-N
Compound name
(E)-3-(3,4-dihydroxyphenyl)-1-[2,6-dihydroxy-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
2
Annotation Hits

0
References

2
Patents

450.1162 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.12348 203.0
[M+Na]+ 473.10542 211.1
[M+NH4]+ 468.15002 203.4
[M+K]+ 489.07936 211.2
[M-H]- 449.10892 202.9
[M+Na-2H]- 471.09087 201.6
[M]+ 450.11565 203.4
[M]- 450.11675 203.4
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