CID 42607635

3,4,2',3',4',6',alpha-heptahydroxychalcone 2'-glucoside

Structural Information

Molecular Formula
C21H22O13
SMILES
C1=CC(=C(C=C1/C=C(/C(=O)C2=C(C(=C(C=C2O)O)O)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)\O)O)O
InChI
InChI=1S/C21H22O13/c22-6-13-17(30)18(31)19(32)21(33-13)34-20-14(10(25)5-12(27)16(20)29)15(28)11(26)4-7-1-2-8(23)9(24)3-7/h1-5,13,17-19,21-27,29-32H,6H2/b11-4-/t13-,17-,18-,19-,21+/m1/s1
InChIKey
RJTJWBXACHKQNE-ZHSGHMAKSA-N
Compound name
(Z)-3-(3,4-dihydroxyphenyl)-2-hydroxy-1-[3,4,6-trihydroxy-2-[(2S,3R,4R,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

482.10605 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.11333 205.6
[M+Na]+ 505.09527 211.3
[M-H]- 481.09877 203.7
[M+NH4]+ 500.13987 204.6
[M+K]+ 521.06921 208.4
[M+H-H2O]+ 465.10331 196.9
[M+HCOO]- 527.10425 211.0
[M+CH3COO]- 541.11990 226.7
[M+Na-2H]- 503.08072 229.4
[M]+ 482.10550 216.4
[M]- 482.10660 216.4
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.