CID 42607639

3,4,2',4',6',beta-hexahydroxychalcone 2'-glucoside

Structural Information

Molecular Formula
C21H22O12
SMILES
C1=CC(=C(C=C1/C(=C/C(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)/O)O)O
InChI
InChI=1S/C21H22O12/c22-7-16-18(29)19(30)20(31)21(33-16)32-15-5-9(23)4-13(27)17(15)14(28)6-11(25)8-1-2-10(24)12(26)3-8/h1-6,16,18-27,29-31H,7H2/b11-6-/t16-,18-,19-,20-,21-/m1/s1
InChIKey
AXEJJDWPMKPXLE-PJLDDUQVSA-N
Compound name
(Z)-3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-hydroxyprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.1111 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.11838 202.7
[M+Na]+ 489.10032 205.4
[M-H]- 465.10382 201.9
[M+NH4]+ 484.14492 202.9
[M+K]+ 505.07426 205.0
[M+H-H2O]+ 449.10836 194.2
[M+HCOO]- 511.10930 207.0
[M+CH3COO]- 525.12495 223.5
[M+Na-2H]- 487.08577 196.6
[M]+ 466.11055 200.5
[M]- 466.11165 200.5
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.